Molecule Type | heteromolecule |
Residue Name (RNME) | ZR3S |
Formula | C12H11F3N2O3 |
IUPAC InChI Key | NUCVJPBDMFZAPC-YVLHZVERSA-N |
IUPAC InChI | InChI=1S/C12H11F3N2O3/c1-7(18)10(11(19)20-2)17-16-9-5-3-4-8(6-9)12(13,14)15/h3-6,16H,1-2H3/b17-10- |
IUPAC Name | methyl (2Z)-3-oxo-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]butanoate |
Common Name | Methyl(2Z)-3-oxo-2-{[3-(trifluoromethyl)phenyl]hydrazonobutanoate |
Canonical SMILES (Daylight) | COC(=O)/C(=N\Nc1cccc(c1)C(F)(F)F)/C(=O)C |
Number of atoms | 31 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 194794 |
ChemSpider ID | 7836875 |
ChEMBL ID | 3191777 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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