| Molecule Type | heteromolecule |
| Residue Name (RNME) | VV70 |
| Formula | C19H16ClN3O4 |
| IUPAC InChI Key | BUYJSLAKRIKRFM-GFCCVEGCSA-N |
| IUPAC InChI | InChI=1S/C19H17ClN3O4/c1-27-14-3-5-16-11(6-14)7-17(21-16)19(24)22-10-12(9-20)15-4-2-13(23(25)26)8-18(15)22/h2-8,12,21H,9-10H2,1H3,(H,25,26)/t12-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | ClC[C@@H]1CN(c2c1ccc(c2)[N+](=O)[O-])C(=O)c1cc2c([nH]1)ccc(c2)OC |
| Number of atoms | 43 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1741576 |
| ChEMBL ID | 1976701 |
| 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 | 3:59:44 (hh:mm:ss) |
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