| Molecule Type | heteromolecule |
| Residue Name (RNME) | V8BS |
| Formula | C7H7N2O2 |
| IUPAC InChI Key | HEMGYNNCNNODNX-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C7H8N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H,10,11) |
| IUPAC Name | 3,4-Diaminobenzoic acid |
| Common Name | 3,4-Diaminobenzoicacid |
| Canonical SMILES (Daylight) | OC(=O)c1ccc(c(c1)N)N |
| Number of atoms | 18 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 90403 |
| ChemSpider ID | 62475 |
| ChEMBL ID | 3305820 |
| 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 | 7:30:57 (hh:mm:ss) |
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