| Molecule Type | heteromolecule |
| Residue Name (RNME) | DILH |
| Formula | C14H8BrNO6S |
| IUPAC InChI Key | WAONMNLMUJUFDC-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C14H10BrNO6S/c15-11-6-5-8(7-10(11)14(19)20)23(21,22)16-12-4-2-1-3-9(12)13(17)18/h1-7,16H,(H,17,18)(H,19,20) |
| IUPAC Name | 2-bromo-5-[(2-carboxyphenyl)sulfamoyl]benzoic acid |
| Common Name | 2-Bromo-5-[(2-carboxyphenyl)sulfamoyl]benzoicacid |
| Canonical SMILES (Daylight) | OC(=O)c1cc(ccc1Br)S(=O)(=O)Nc1ccccc1C(=O)O |
| Number of atoms | 31 |
| Net Charge | -2 |
| Forcefield | multiple |
| Molecule ID | 251154 |
| ChemSpider ID | 952292 |
| ChEMBL ID | 1800324 |
| 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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