| Molecule Type | heteromolecule |
| Residue Name (RNME) | O0C8 |
| Formula | C92H186O39 |
| IUPAC InChI Key | AGHYODVEZFPHLK-NFXJJCRCSA-N |
| IUPAC InChI | InChI=1S/C92H186O39/c1-77(61-115-58-57-113-54-53-111-50-49-109-46-45-107-42-41-105-39-37-103-35-33-101-31-29-99-27-25-97-23-21-95-19-17-93)117-63-79(3)119-65-81(5)121-67-83(7)123-69-85(9)125-71-87(11)127-73-89(13)129-75-91(15)131-76-92(16)130-74-90(14)128-72-88(12)126-70-86(10)124-68-84(8)122-66-82(6)120-64-80(4)118-62-78(2)116-60-59-114-56-55-112-52-51-110-48-47-108-44-43-106-40-38-104-36-34-102-32-30-100-28-26-98-24-22-96-20-18-94/h77-94H,17-76H2,1-16H3/t77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC[C@H](OC[C@H](OC[C@H](OC[C@H](OC[C@H](OC[C@H](OC[C@H](OC[C@H](OC[C@H](OC[C@H](OC[C@H](OC[C@H](OC[C@H](OC[C@H](OC[C@H](OC[C@H](OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C |
| Number of atoms | 317 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 365364 |
| Visibility | Public |
| Molecule Tags |
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OFraMP_ID: 53OFraMP_hash: 780c6Total charge: -0.00 C1: 0.015
C10: 0.484
C11: -0.516
C12: -0.005
C13: 0.361
C14: -0.414
C15: -0.086
C16: 0.399
C17: -0.319
C18: -0.125
C19: 0.407
C2: 0.405
C20: -0.333
C21: -0.130
C22: 0.310
C23: -0.275
C24: -0.086
C25: 0.399
C26: -0.319
C27: -0.125
C28: 0.407
C29: -0.333
C3: -0.336
C30: -0.130
C31: 0.310
C32: -0.275
C33: -0.086
C34: 0.399
C35: -0.319
C36: -0.125
C37: 0.407
C38: -0.333
C39: -0.130
C4: 0.190
C40: 0.310
C41: -0.275
C42: -0.086
C43: 0.399
C44: -0.319
C45: -0.125
C46: 0.406
C47: -0.335
C48: -0.020
C49: 0.484
C5: 0.099
C50: -0.516
C51: -0.005
C52: 0.477
C53: -0.569
C54: 0.158
C55: 0.099
C56: 0.099
C57: 0.099
C58: 0.099
C59: 0.099
C6: 0.099
C60: 0.099
C61: 0.099
C62: 0.099
C63: 0.099
C64: 0.104
C65: 0.069
C66: 0.094
C67: 0.057
C68: 0.078
C69: 0.041
C7: 0.099
C70: 0.066
C71: 0.093
C72: 0.026
C73: 0.069
C74: -0.035
C75: 0.202
C76: 0.099
C77: 0.099
C78: 0.099
C79: 0.099
C8: 0.099
C80: 0.099
C81: 0.104
C82: 0.069
C83: 0.094
C84: 0.057
C85: 0.078
C86: 0.041
C87: 0.066
C88: 0.093
C89: 0.026
C9: 0.090
C90: 0.069
C91: -0.035
C92: 0.202
H1: 0.057
H10: 0.045
H100: 0.057
H101: 0.006
H102: 0.146
H103: 0.146
H104: 0.146
H105: 0.032
H106: 0.045
H107: 0.006
H108: 0.045
H109: 0.045
H11: 0.045
H110: 0.045
H111: 0.045
H112: 0.045
H113: 0.045
H114: 0.045
H115: 0.045
H116: 0.045
H117: 0.045
H118: 0.045
H119: 0.045
H12: 0.020
H120: 0.045
H121: 0.045
H122: 0.045
H123: 0.045
H124: 0.045
H125: 0.049
H126: 0.049
H127: 0.053
H128: 0.053
H129: 0.047
H13: 0.045
H130: 0.047
H131: 0.054
H132: 0.054
H133: 0.052
H134: 0.052
H135: 0.059
H136: 0.059
H137: 0.052
H138: 0.052
H139: 0.046
H14: 0.045
H140: 0.046
H141: 0.067
H142: 0.067
H143: 0.060
H144: 0.060
H145: 0.065
H146: 0.065
H147: 0.037
H148: 0.037
H149: 0.403
H15: 0.046
H150: 0.045
H151: 0.045
H152: 0.045
H153: 0.045
H154: 0.045
H155: 0.045
H156: 0.045
H157: 0.045
H158: 0.045
H159: 0.045
H16: 0.035
H160: 0.045
H161: 0.045
H162: 0.049
H163: 0.049
H164: 0.053
H165: 0.053
H166: 0.047
H167: 0.047
H168: 0.054
H169: 0.054
H17: -0.001
H170: 0.052
H171: 0.052
H172: 0.059
H173: 0.059
H174: 0.052
H175: 0.052
H176: 0.046
H177: 0.046
H178: 0.067
H179: 0.067
H18: 0.131
H180: 0.060
H181: 0.060
H182: 0.065
H183: 0.065
H184: 0.037
H185: 0.037
H186: 0.403
H19: 0.131
H2: 0.067
H20: 0.131
H21: 0.056
H22: 0.057
H23: 0.017
H24: 0.110
H25: 0.110
H26: 0.110
H27: 0.069
H28: 0.086
H29: -0.010
H3: 0.006
H30: 0.084
H31: 0.084
H32: 0.084
H33: 0.072
H34: 0.091
H35: -0.004
H36: 0.090
H37: 0.090
H38: 0.090
H39: 0.076
H4: 0.088
H40: 0.095
H41: 0.011
H42: 0.075
H43: 0.075
H44: 0.075
H45: 0.069
H46: 0.086
H47: -0.010
H48: 0.084
H49: 0.084
H5: 0.088
H50: 0.084
H51: 0.072
H52: 0.091
H53: -0.004
H54: 0.090
H55: 0.090
H56: 0.090
H57: 0.076
H58: 0.095
H59: 0.011
H6: 0.088
H60: 0.075
H61: 0.075
H62: 0.075
H63: 0.069
H64: 0.086
H65: -0.010
H66: 0.084
H67: 0.084
H68: 0.084
H69: 0.072
H7: 0.022
H70: 0.091
H71: -0.004
H72: 0.090
H73: 0.090
H74: 0.090
H75: 0.076
H76: 0.095
H77: 0.011
H78: 0.075
H79: 0.075
H8: 0.045
H80: 0.075
H81: 0.069
H82: 0.086
H83: -0.010
H84: 0.084
H85: 0.084
H86: 0.084
H87: 0.072
H88: 0.091
H89: 0.001
H9: 0.045
H90: 0.088
H91: 0.088
H92: 0.088
H93: 0.061
H94: 0.065
H95: -0.001
H96: 0.131
H97: 0.131
H98: 0.131
H99: 0.056
O1: -0.454
O10: -0.372
O11: -0.384
O12: -0.381
O13: -0.372
O14: -0.384
O15: -0.381
O16: -0.372
O17: -0.455
O18: -0.467
O19: -0.522
O2: -0.378
O20: -0.378
O21: -0.378
O22: -0.378
O23: -0.378
O24: -0.378
O25: -0.345
O26: -0.349
O27: -0.333
O28: -0.357
O29: -0.308
O3: -0.378
O30: -0.640
O31: -0.378
O32: -0.378
O33: -0.378
O34: -0.362
O35: -0.349
O36: -0.090
O37: -0.357
O38: -0.308
O39: -0.640
O4: -0.526
O5: -0.467
O6: -0.381
O7: -0.372
O8: -0.384
O9: -0.381OFraMP_ID: 54OFraMP_hash: 99f1dTotal charge: -0.00 C1: 0.035
C10: 0.399
C11: -0.319
C12: -0.125
C13: 0.407
C14: -0.333
C15: -0.130
C16: 0.310
C17: -0.275
C18: -0.086
C19: 0.399
C2: 0.310
C20: -0.319
C21: -0.125
C22: 0.407
C23: -0.333
C24: -0.130
C25: 0.593
C26: -0.275
C27: -0.086
C28: 0.399
C29: -0.319
C3: -0.275
C30: -0.125
C31: 0.407
C32: -0.333
C33: -0.130
C34: 0.310
C35: -0.275
C36: -0.086
C37: 0.399
C38: -0.319
C39: -0.125
C4: 0.190
C40: 0.407
C41: -0.333
C42: -0.130
C43: 0.310
C44: -0.275
C45: -0.086
C46: 0.399
C47: -0.319
C48: -0.125
C49: 0.407
C5: 0.099
C50: -0.333
C51: -0.130
C52: 0.541
C53: -0.584
C54: 0.158
C55: 0.099
C56: 0.099
C57: 0.099
C58: 0.099
C59: 0.099
C6: 0.099
C60: 0.099
C61: 0.099
C62: 0.099
C63: 0.099
C64: 0.104
C65: 0.069
C66: 0.094
C67: 0.057
C68: 0.078
C69: 0.041
C7: 0.099
C70: 0.066
C71: 0.093
C72: 0.026
C73: 0.069
C74: -0.035
C75: 0.202
C76: 0.099
C77: 0.099
C78: 0.099
C79: 0.099
C8: 0.099
C80: 0.099
C81: 0.104
C82: 0.069
C83: 0.094
C84: 0.057
C85: 0.078
C86: 0.041
C87: 0.066
C88: 0.093
C89: 0.026
C9: -0.086
C90: 0.069
C91: -0.035
C92: 0.202
H1: 0.034
H10: 0.045
H100: 0.095
H101: -0.012
H102: 0.146
H103: 0.146
H104: 0.146
H105: 0.032
H106: 0.045
H107: 0.006
H108: 0.045
H109: 0.045
H11: 0.045
H110: 0.045
H111: 0.045
H112: 0.045
H113: 0.045
H114: 0.045
H115: 0.045
H116: 0.045
H117: 0.045
H118: 0.045
H119: 0.045
H12: 0.020
H120: 0.045
H121: 0.045
H122: 0.045
H123: 0.045
H124: 0.045
H125: 0.049
H126: 0.049
H127: 0.053
H128: 0.053
H129: 0.047
H13: 0.045
H130: 0.047
H131: 0.054
H132: 0.054
H133: 0.052
H134: 0.052
H135: 0.059
H136: 0.059
H137: 0.052
H138: 0.052
H139: 0.046
H14: 0.045
H140: 0.046
H141: 0.067
H142: 0.067
H143: 0.060
H144: 0.060
H145: 0.065
H146: 0.065
H147: 0.037
H148: 0.037
H149: 0.403
H15: 0.069
H150: 0.045
H151: 0.045
H152: 0.045
H153: 0.045
H154: 0.045
H155: 0.045
H156: 0.045
H157: 0.045
H158: 0.045
H159: 0.045
H16: 0.086
H160: 0.045
H161: 0.045
H162: 0.049
H163: 0.049
H164: 0.053
H165: 0.053
H166: 0.047
H167: 0.047
H168: 0.054
H169: 0.054
H17: -0.010
H170: 0.052
H171: 0.052
H172: 0.059
H173: 0.059
H174: 0.052
H175: 0.052
H176: 0.046
H177: 0.046
H178: 0.067
H179: 0.067
H18: 0.084
H180: 0.060
H181: 0.060
H182: 0.065
H183: 0.065
H184: 0.037
H185: 0.037
H186: 0.403
H19: 0.084
H2: 0.054
H20: 0.084
H21: 0.072
H22: 0.091
H23: -0.004
H24: 0.090
H25: 0.090
H26: 0.090
H27: 0.076
H28: 0.095
H29: 0.011
H3: 0.011
H30: 0.075
H31: 0.075
H32: 0.075
H33: 0.069
H34: 0.086
H35: -0.010
H36: 0.084
H37: 0.084
H38: 0.084
H39: 0.072
H4: 0.075
H40: 0.091
H41: -0.004
H42: 0.090
H43: 0.090
H44: 0.090
H45: 0.076
H46: 0.095
H47: 0.011
H48: 0.075
H49: 0.075
H5: 0.075
H50: 0.075
H51: 0.069
H52: 0.086
H53: -0.010
H54: 0.084
H55: 0.084
H56: 0.084
H57: 0.072
H58: 0.091
H59: -0.004
H6: 0.075
H60: 0.090
H61: 0.090
H62: 0.090
H63: 0.076
H64: 0.095
H65: 0.011
H66: 0.075
H67: 0.075
H68: 0.075
H69: 0.069
H7: 0.022
H70: 0.086
H71: -0.010
H72: 0.084
H73: 0.084
H74: 0.084
H75: 0.072
H76: 0.091
H77: -0.004
H78: 0.090
H79: 0.090
H8: 0.045
H80: 0.090
H81: 0.076
H82: 0.095
H83: 0.011
H84: 0.075
H85: 0.075
H86: 0.075
H87: 0.069
H88: 0.086
H89: -0.010
H9: 0.045
H90: 0.084
H91: 0.084
H92: 0.084
H93: 0.072
H94: 0.091
H95: -0.004
H96: 0.090
H97: 0.090
H98: 0.090
H99: 0.076
O1: -0.454
O10: -0.381
O11: -0.372
O12: -0.384
O13: -0.381
O14: -0.372
O15: -0.384
O16: -0.381
O17: -0.372
O18: -0.384
O19: -0.522
O2: -0.378
O20: -0.378
O21: -0.378
O22: -0.378
O23: -0.378
O24: -0.378
O25: -0.345
O26: -0.349
O27: -0.333
O28: -0.357
O29: -0.308
O3: -0.378
O30: -0.640
O31: -0.378
O32: -0.378
O33: -0.378
O34: -0.362
O35: -0.349
O36: -0.333
O37: -0.357
O38: -0.308
O39: -0.640
O4: -0.381
O5: -0.372
O6: -0.384
O7: -0.381
O8: -0.372
O9: -0.384Fig 1. Equivalent atoms within the molecule as predicted by the ATB algorithm. Atom name and unique equivalence class integer code (in brackets) is given for each atom. Node color also maps to the equivalence class.
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| Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
|---|---|---|---|---|---|
| Calculation | None | Energy Minization | Energy Minization | Hessian | |
| Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
| Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
| Content of MD Topology | |||||
| Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
| Geometry | User Provided | Optimized | Optimized | Optimized | |
| Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
| Angles | |||||
| Dihedrals | |||||
| Current Processing State | Completed |
| Total Processing Time | 4:11:28 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted
For queries regarding the ATB, please contact: 
This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
