| Molecule Type | heteromolecule |
| Residue Name (RNME) | KAM7 |
| Formula | C9H10N2O2 |
| IUPAC InChI Key | VNTWOKSFYDNPED-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C9H10N2O2/c1-10-5-4-7-6-8(11(12)13)2-3-9(7)10/h2-3,6H,4-5H2,1H3 |
| IUPAC Name | 1-methyl-5-nitro-2,3-dihydroindole |
| Common Name | 1-Methyl-5-nitroindoline |
| Canonical SMILES (Daylight) | CN1CCc2c1ccc(c2)[N+](=O)[O-] |
| Number of atoms | 23 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 60350 |
| ChemSpider ID | 146732 |
| ChEMBL ID | 352199 |
| 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 | 5 days, 23:29:00 (hh:mm:ss) |
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