| Molecule Type | heteromolecule |
| Residue Name (RNME) | E61A |
| Formula | C12H9N3O6 |
| IUPAC InChI Key | OATUWBJZTFRCCO-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C12H9N3O6/c1-6-11(15(17)18)10(14-21-6)12(16)13-7-2-3-8-9(4-7)20-5-19-8/h2-4H,5H2,1H3,(H,13,16) |
| IUPAC Name | N-(1,3-benzodioxol-5-yl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide |
| Common Name | N-(1,3-Benzodioxol-5-yl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide |
| Canonical SMILES (Daylight) | O=C(c1noc(c1[N+](=O)[O-])C)Nc1ccc2c(c1)OCO2 |
| Number of atoms | 30 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 165787 |
| ChemSpider ID | 20268751 |
| ChEMBL ID | 1454010 |
| 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 | 4:17:56 (hh:mm:ss) |
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