| Molecule Type | heteromolecule |
| Residue Name (RNME) | IB9C |
| Formula | C58H54N8O8S6 |
| IUPAC InChI Key | BCVUGUHNQSRLDW-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C58H54N8O8S6/c1-67-17-21-71-13-9-57(10-14-72-22-18-68-2)41-27-45(39-7-5-37(25-35(31-59)32-60)49-51(39)65-79-63-49)75-53(41)55-43(57)29-47(77-55)48-30-44-56(78-48)54-42(58(44,11-15-73-23-19-69-3)12-16-74-24-20-70-4)28-46(76-54)40-8-6-38(26-36(33-61)34-62)50-52(40)66-80-64-50/h5-8,25-30H,9-24H2,1-4H3 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | COCCOCCC1(CCOCCOC)c2cc(sc2c2c1cc(s2)c1ccc(c2c1nsn2)C=C(C#N)C#N)c1cc2c(s1)c1c(C2(CCOCCOC)CCOCCOC)cc(s1)c1ccc(c2c1nsn2)C=C(C#N)C#N |
| Number of atoms | 134 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 364610 |
| Visibility | Public |
| Molecule Tags |
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Generating ...
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OFraMP_ID: 46OFraMP_hash: e4fe0Total charge: 0.00 C1: 0.530
C10: 0.363
C11: -0.172
C12: 0.055
C13: -0.090
C14: 0.364
C15: -0.164
C16: 0.232
C17: 0.186
C18: 0.181
C19: -0.010
C2: -0.475
C20: -0.164
C21: 0.232
C22: 0.186
C23: 0.181
C24: -0.010
C25: 0.161
C26: 0.127
C27: -0.090
C28: -0.035
C29: -0.067
C3: 0.530
C30: -0.067
C31: -0.035
C32: -0.300
C33: 0.127
C34: 0.161
C35: -0.172
C36: 0.130
C37: -0.269
C38: -0.001
C39: -0.272
C4: 0.240
C40: 0.240
C41: -0.475
C42: 0.530
C43: 0.530
C44: 0.363
C45: 0.193
C46: 0.055
C47: -0.300
C48: 0.364
C49: -0.164
C5: -0.272
C50: 0.232
C51: 0.186
C52: 0.181
C53: -0.010
C54: -0.164
C55: 0.232
C56: 0.186
C57: 0.181
C58: -0.010
C6: -0.001
C7: -0.269
C8: 0.130
C9: 0.193
H1: 0.071
H10: 0.024
H11: 0.031
H12: 0.031
H13: 0.064
H14: 0.064
H15: 0.064
H16: 0.059
H17: 0.059
H18: 0.003
H19: 0.003
H2: 0.151
H20: 0.024
H21: 0.024
H22: 0.031
H23: 0.031
H24: 0.064
H25: 0.064
H26: 0.064
H27: 0.146
H28: 0.146
H29: 0.186
H3: 0.186
H30: 0.151
H31: 0.071
H32: 0.085
H33: 0.059
H34: 0.059
H35: 0.003
H36: 0.003
H37: 0.024
H38: 0.024
H39: 0.031
H4: 0.085
H40: 0.031
H41: 0.064
H42: 0.064
H43: 0.064
H44: 0.059
H45: 0.059
H46: 0.003
H47: 0.003
H48: 0.024
H49: 0.024
H5: 0.059
H50: 0.031
H51: 0.031
H52: 0.064
H53: 0.064
H54: 0.064
H6: 0.059
H7: 0.003
H8: 0.003
H9: 0.024
N1: -0.541
N2: -0.541
N3: -0.341
N4: -0.414
N5: -0.541
N6: -0.541
N7: -0.414
N8: -0.341
O1: -0.481
O2: -0.424
O3: -0.481
O4: -0.424
O5: -0.481
O6: -0.424
O7: -0.481
O8: -0.424
S1: 0.346
S2: -0.004
S3: -0.048
S4: -0.004
S5: 0.346
S6: -0.048Fig 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 | 0:28:42 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
