| Molecule Type | heteromolecule |
| Residue Name (RNME) | CZKQ |
| Formula | C168H156N4 |
| IUPAC InChI Key | PMRZRWVNNBDCNW-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C168H156N4/c1-13-85-163(86-14-2)145-43-31-25-37-127(145)133-73-49-115(103-151(133)163)109-55-79-157-139(97-109)140-98-110(116-50-74-134-128-38-26-32-44-146(128)164(87-15-3,88-16-4)152(134)104-116)56-80-158(140)170(157)124-67-61-121(62-68-124)169(122-63-69-125(70-64-122)171-159-81-57-111(117-51-75-135-129-39-27-33-45-147(129)165(89-17-5,90-18-6)153(135)105-117)99-141(159)142-100-112(58-82-160(142)171)118-52-76-136-130-40-28-34-46-148(130)166(91-19-7,92-20-8)154(136)106-118)123-65-71-126(72-66-123)172-161-83-59-113(119-53-77-137-131-41-29-35-47-149(131)167(93-21-9,94-22-10)155(137)107-119)101-143(161)144-102-114(60-84-162(144)172)120-54-78-138-132-42-30-36-48-150(132)168(95-23-11,96-24-12)156(138)108-120/h25-84,97-108H,13-24,85-96H2,1-12H3 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CCCC1(CCC)c2cc(ccc2c2c1cccc2)c1ccc2c(c1)c1cc(ccc1n2c1ccc(cc1)N(c1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)c1ccc2c(c1)C(CCC)(CCC)c1c2cccc1)c1ccc2c(c1)C(CCC)(CCC)c1c2cccc1)c1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)c1ccc2c(c1)C(CCC)(CCC)c1c2cccc1)c1ccc2c(c1)C(CCC)(CCC)c1c2cccc1)c1ccc2c(c1)C(CCC)(CCC)c1c2cccc1 |
| Number of atoms | 328 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 704360 |
| Visibility | Public |
| Molecule Tags |
Generating ...
Generating ...
Generating ...
OFraMP_ID: 91OFraMP_hash: 5edefTotal charge: 0.00 C1: -0.120
C10: -0.176
C100: -0.003
C101: 0.219
C102: -0.220
C103: -0.131
C104: -0.153
C105: -0.176
C106: -0.193
C107: 0.141
C108: -0.054
C109: -0.214
C11: -0.193
C110: 0.256
C111: -0.340
C112: -0.214
C113: 0.256
C114: -0.340
C115: -0.090
C116: -0.095
C117: -0.158
C118: -0.026
C119: 0.249
C12: 0.141
C120: 0.302
C121: -0.211
C122: -0.271
C123: 0.249
C124: -0.026
C125: -0.271
C126: -0.158
C127: -0.090
C128: -0.095
C129: -0.211
C13: -0.054
C130: -0.195
C131: 0.324
C132: -0.195
C133: 0.324
C134: -0.195
C135: 0.324
C136: -0.195
C137: -0.195
C138: -0.211
C139: 0.302
C14: -0.214
C140: 0.249
C141: -0.271
C142: -0.211
C143: 0.249
C144: -0.026
C145: -0.271
C146: -0.158
C147: -0.090
C148: -0.095
C149: -0.026
C15: 0.256
C150: -0.158
C151: -0.090
C152: -0.095
C153: -0.195
C154: -0.211
C155: 0.302
C156: -0.211
C157: 0.249
C158: -0.271
C159: 0.249
C16: -0.340
C160: -0.026
C161: -0.271
C162: -0.158
C163: -0.090
C164: -0.095
C165: -0.026
C166: -0.158
C167: -0.090
C168: -0.095
C17: -0.214
C18: 0.256
C19: -0.340
C2: -0.123
C20: -0.120
C21: -0.123
C22: -0.187
C23: -0.024
C24: -0.003
C25: 0.219
C26: -0.220
C27: -0.131
C28: -0.153
C29: -0.176
C3: -0.187
C30: -0.193
C31: 0.141
C32: -0.054
C33: -0.214
C34: 0.256
C35: -0.340
C36: -0.214
C37: 0.256
C38: -0.340
C39: -0.120
C4: -0.024
C40: -0.123
C41: -0.187
C42: -0.024
C43: -0.003
C44: 0.219
C45: -0.220
C46: -0.131
C47: -0.153
C48: -0.176
C49: -0.193
C5: -0.003
C50: 0.141
C51: -0.054
C52: -0.214
C53: 0.256
C54: -0.340
C55: -0.214
C56: 0.256
C57: -0.340
C58: -0.120
C59: -0.123
C6: 0.219
C60: -0.187
C61: -0.024
C62: -0.003
C63: 0.219
C64: -0.220
C65: -0.131
C66: -0.153
C67: -0.176
C68: -0.193
C69: 0.141
C7: -0.220
C70: -0.054
C71: -0.214
C72: 0.256
C73: -0.340
C74: -0.214
C75: 0.256
C76: -0.340
C77: -0.120
C78: -0.123
C79: -0.187
C8: -0.131
C80: -0.024
C81: -0.003
C82: 0.219
C83: -0.220
C84: -0.131
C85: -0.153
C86: -0.176
C87: -0.193
C88: 0.141
C89: -0.054
C9: -0.153
C90: -0.214
C91: 0.256
C92: -0.340
C93: -0.214
C94: 0.256
C95: -0.340
C96: -0.120
C97: -0.123
C98: -0.187
C99: -0.024
H1: 0.122
H10: -0.032
H100: 0.083
H101: -0.032
H102: -0.032
H103: 0.078
H104: 0.078
H105: 0.078
H106: 0.122
H107: 0.147
H108: 0.149
H109: 0.131
H11: -0.032
H110: 0.136
H111: 0.140
H112: 0.078
H113: 0.083
H114: 0.083
H115: -0.032
H116: -0.032
H117: 0.078
H118: 0.078
H119: 0.078
H12: 0.078
H120: 0.083
H121: 0.083
H122: -0.032
H123: -0.032
H124: 0.078
H125: 0.078
H126: 0.078
H127: 0.124
H128: 0.124
H129: 0.138
H13: 0.078
H130: 0.159
H131: 0.160
H132: 0.160
H133: 0.138
H134: 0.124
H135: 0.159
H136: 0.156
H137: 0.156
H138: 0.156
H139: 0.156
H14: 0.078
H140: 0.156
H141: 0.159
H142: 0.160
H143: 0.159
H144: 0.160
H145: 0.138
H146: 0.138
H147: 0.124
H148: 0.156
H149: 0.159
H15: 0.083
H150: 0.159
H151: 0.160
H152: 0.160
H153: 0.138
H154: 0.124
H155: 0.138
H156: 0.124
H16: 0.083
H17: -0.032
H18: -0.032
H19: 0.078
H2: 0.147
H20: 0.078
H21: 0.078
H22: 0.122
H23: 0.147
H24: 0.149
H25: 0.131
H26: 0.136
H27: 0.140
H28: 0.078
H29: 0.083
H3: 0.149
H30: 0.083
H31: -0.032
H32: -0.032
H33: 0.078
H34: 0.078
H35: 0.078
H36: 0.083
H37: 0.083
H38: -0.032
H39: -0.032
H4: 0.131
H40: 0.078
H41: 0.078
H42: 0.078
H43: 0.122
H44: 0.147
H45: 0.149
H46: 0.131
H47: 0.136
H48: 0.140
H49: 0.078
H5: 0.136
H50: 0.083
H51: 0.083
H52: -0.032
H53: -0.032
H54: 0.078
H55: 0.078
H56: 0.078
H57: 0.083
H58: 0.083
H59: -0.032
H6: 0.140
H60: -0.032
H61: 0.078
H62: 0.078
H63: 0.078
H64: 0.122
H65: 0.147
H66: 0.149
H67: 0.131
H68: 0.136
H69: 0.140
H7: 0.078
H70: 0.078
H71: 0.083
H72: 0.083
H73: -0.032
H74: -0.032
H75: 0.078
H76: 0.078
H77: 0.078
H78: 0.083
H79: 0.083
H8: 0.083
H80: -0.032
H81: -0.032
H82: 0.078
H83: 0.078
H84: 0.078
H85: 0.122
H86: 0.147
H87: 0.149
H88: 0.131
H89: 0.136
H9: 0.083
H90: 0.140
H91: 0.078
H92: 0.083
H93: 0.083
H94: -0.032
H95: -0.032
H96: 0.078
H97: 0.078
H98: 0.078
H99: 0.083
N1: -0.267
N2: -0.447
N3: -0.267
N4: -0.267Fig 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 | 1:32:10 (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.
