| Molecule Type | heteromolecule |
| Residue Name (RNME) | Z9SL |
| Formula | C71H90O35S |
| IUPAC InChI Key | GEDKATOGMSICGP-LWXAFHCZSA-N |
| IUPAC InChI | InChI=1S/C71H90O35S/c1-71(2,32-6-12-34(91-3)13-7-32)33-8-14-36(15-9-33)94-38-18-22-40(23-19-38)107(89,90)39-20-16-37(17-21-39)93-35-10-4-31(5-11-35)30-92-64-57(88)70-100-46(29-77)63(64)106-69-56(87)51(82)61(44(27-75)99-69)104-67-54(85)49(80)59(42(25-73)97-67)102-65-52(83)47(78)58(41(24-72)95-65)101-66-53(84)48(79)60(43(26-74)96-66)103-68-55(86)50(81)62(105-70)45(28-76)98-68/h4-23,41-70,72-88H,24-30H2,1-3H3/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | COc1ccc(cc1)C(c1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)CO[C@H]1[C@@H]2O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](O[C@H]([C@@H]1O)O[C@@H]2CO)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@@H]([C@H]3O)O)CO)(C)C |
| Number of atoms | 197 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 862986 |
| Visibility | Public |
| Molecule Tags |
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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 | 2:26:01 (hh:mm:ss) |
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
