Molecule Type | heteromolecule |
Residue Name (RNME) | IEUL |
Formula | C16H16N2O |
IUPAC InChI Key | YQBFBHSIZYCIDT-GHRIWEEISA-N |
IUPAC InChI | InChI=1S/C16H16N2O/c19-16(15-11-5-2-6-12-15)18-17-13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-13H,7,10H2,(H,18,19)/b17-13+ |
IUPAC Name | N-(3-phenylpropylideneamino)benzamide |
Common Name | N'-[(1E)-3-Phenylpropylidene]benzohydrazide |
Canonical SMILES (Daylight) | O=C(c1ccccc1)N/N=C/CCc1ccccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335325 |
ChemSpider ID | 7866888 |
ChEMBL ID | 1970274 |
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, 3:56:20 (hh:mm:ss) |
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