| Molecule Type | heteromolecule |
| Residue Name (RNME) | BAT8 |
| Formula | C14H13N3O3 |
| IUPAC InChI Key | GERBTHSJIKYNAI-NEPJUHHUSA-N |
| IUPAC InChI | InChI=1S/C14H13N3O3/c1-8-6-9(7-15)2-3-10(8)17-13(19)12-11(18)4-5-16(12)14(17)20/h2-3,6,11-12,18H,4-5H2,1H3/t11-,12+/m1/s1 |
| IUPAC Name | |
| Common Name | 4-[(7R,7aS)-7-Hydroxy-1,3-dioxotetrahydro-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl]-3-methylbenzonitrile |
| Canonical SMILES (Daylight) | N#Cc1ccc(c(c1)C)N1C(=O)[C@H]2N(C1=O)CC[C@H]2O |
| Number of atoms | 33 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 236103 |
| ChemSpider ID | 23286008 |
| ChEMBL ID | 389606 |
| 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 | 34 days, 22:59:59 (hh:mm:ss) |
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