| Molecule Type | heteromolecule |
| Residue Name (RNME) | NKAQ |
| Formula | C11H11N7O3 |
| IUPAC InChI Key | IFYKNKMGWMXWEB-XYOKQWHBSA-N |
| IUPAC InChI | InChI=1S/C11H12N7O3/c1-8(7-17-15-11(14-16-17)18(20)21)12-13-10(19)9-5-3-2-4-6-9/h2-6,16H,7H2,1H3,(H,13,19)/b12-8+ |
| IUPAC Name | N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide |
| Common Name | N'-[(2E)-1-(5-Nitro-2H-tetrazol-2-yl)-2-propanylidene]benzohydrazide |
| Canonical SMILES (Daylight) | C/C(=N\NC(=O)c1ccccc1)/CN1N=[N]=[C](=N1)[N+](=O)[O-] |
| Number of atoms | 32 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 221848 |
| ChemSpider ID | 4742195 |
| ChEMBL ID | 3190599 |
| 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 | 1 day, 16:04:09 (hh:mm:ss) |
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