| Molecule Type | heteromolecule |
| Residue Name (RNME) | 1N2O |
| Formula | C18H18N3O3S |
| IUPAC InChI Key | KVRRIYWBMBXQKV-AEGPPILISA-N |
| IUPAC InChI | InChI=1S/C18H19N3O3S/c1-12-15-14(21(16(12)22)17-19-8-10-25-17)7-9-20(15)18(23)24-11-13-5-3-2-4-6-13/h2-6,8,10,12,14-15H,7,9,11H2,1H3/t12-,14-,15+/m0/s1 |
| IUPAC Name | phenylmethyl (3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate |
| Common Name | |
| Canonical SMILES (Daylight) | O=C(N1CC[C@H]2[C@H]1[C@H](C)C(=O)N2c1nccs1)OCc1ccccc1 |
| Number of atoms | 43 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 1769308 |
| ChEMBL ID | 49731 |
| 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 | 3:24:01 (hh:mm:ss) |
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