| Molecule Type | heteromolecule |
| Residue Name (RNME) | IYM0 |
| Formula | C13H9ClN4O3 |
| IUPAC InChI Key | LTHAXKUTROQORT-LZYBPNLTSA-N |
| IUPAC InChI | InChI=1S/C13H10ClN4O3/c14-12-6-10(18(20)21)3-4-11(12)13(19)17-16-8-9-2-1-5-15-7-9/h1-9H,(H,17,19)/b16-8+ |
| IUPAC Name | 2-chloro-4-nitro-N-(pyridin-3-ylmethylideneamino)benzamide |
| Common Name | 2-Chloro-4-nitro-N'-[(E)-3-pyridinylmethylene]benzohydrazide |
| Canonical SMILES (Daylight) | O=C(c1ccc(cc1Cl)[N+](=O)[O-])N/N=C/C1=CC=[CH]=[N]=C1 |
| Number of atoms | 30 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 173480 |
| ChemSpider ID | 4492371 |
| ChEMBL ID | 3196838 |
| 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 | 9 days, 13:24:38 (hh:mm:ss) |
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