| Molecule Type | heteromolecule |
| Residue Name (RNME) | JVQ5 |
| Formula | C19H17N3O7 |
| IUPAC InChI Key | DLLMMHKOXZOUNA-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C19H18N3O7/c1-29-11-4-2-3-10(9-11)20-13-6-7-14(22(27)28)18-16(13)12(5-8-15(23)24)17(21-18)19(25)26/h2-4,6-7,9,20-21H,5,8H2,1H3,(H,23,24)(H,25,26)(H,27,28) |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | COc1cccc(c1)Nc1ccc(c2c1c(CCC(=O)O)c([nH]2)C(=O)O)[N+](=O)[O-] |
| Number of atoms | 46 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1960677 |
| ChEMBL ID | 3393952 |
| 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 | 1:44:28 (hh:mm:ss) |
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