Molecule Type | heteromolecule |
Residue Name (RNME) | 01ZW |
Formula | C16H14N2O |
IUPAC InChI Key | BDBIMDGQZXKYGF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H14N2O/c1-17-15(13-8-4-2-5-9-13)12-16(19)18(17)14-10-6-3-7-11-14/h2-12H,1H3 |
IUPAC Name | |
Common Name | 1-Methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one |
Canonical SMILES (Daylight) | O=c1cc(n(n1c1ccccc1)C)c1ccccc1 |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 250471 |
ChemSpider ID | 214991 |
ChEMBL ID | 1730137 |
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 | 23:47:05 (hh:mm:ss) |
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