| Molecule Type | heteromolecule |
| Residue Name (RNME) | RQ32 |
| Formula | C22H12N2O7 |
| IUPAC InChI Key | MSDSIJAIBKGQRE-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C22H13N2O7/c25-19(12-3-1-6-16(9-12)24(30)31)13-7-8-17-18(11-13)21(27)23(20(17)26)15-5-2-4-14(10-15)22(28)29/h1-11H,(H,28,29)(H,30,31) |
| IUPAC Name | 3-[5-(3-nitrobenzoyl)-1,3-dioxoisoindol-2-yl]benzoic acid |
| Common Name | |
| Canonical SMILES (Daylight) | O=C1N(c2cccc(c2)C(=O)O)C(=O)c2c1cc(cc2)C(=O)c1cccc(c1)[N+](=O)[O-] |
| Number of atoms | 43 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1727245 |
| ChEMBL ID | 1494850 |
| 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 | 7:58:06 (hh:mm:ss) |
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