| Molecule Type | heteromolecule |
| Residue Name (RNME) | FQ7R |
| Formula | C14H13NO2 |
| IUPAC InChI Key | PHKAHRGUQKGTCV-CCEZHUSRSA-N |
| IUPAC InChI | InChI=1S/C14H13NO2/c1-17-13-9-7-12(8-10-13)14(15-16)11-5-3-2-4-6-11/h2-10,16H,1H3/b15-14+ |
| IUPAC Name | (NE)-N-[(4-methoxyphenyl)-phenylmethylidene]hydroxylamine N-[(4-methoxyphenyl)-phenylmethylidene]hydroxylamine |
| Common Name | (E)-N-Hydroxy-1-(4-methoxyphenyl)-1-phenylmethanimine |
| Canonical SMILES (Daylight) | COc1ccc(cc1)/C(=N/O)/c1ccccc1 |
| Number of atoms | 30 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 157700 |
| ChemSpider ID | 4590717 |
| ChEMBL ID | 78748 |
| 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 | 2 days, 2:23:05 (hh:mm:ss) |
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