| Molecule Type | heteromolecule |
| Residue Name (RNME) | DUEB |
| Formula | C10H11N3O3S |
| IUPAC InChI Key | JLKIGFTWXXRPMT-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) |
| IUPAC Name | 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide |
| Common Name | Sulfamethoxazole |
| Canonical SMILES (Daylight) | Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C |
| Number of atoms | 28 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1633513 |
| ChemSpider ID | 5138 |
| ChEMBL ID | 443 |
| Clinial Phase (ChEMBL) | 4 |
| 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 | 3:12:17 (hh:mm:ss) |
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