Molecule Type | heteromolecule |
Residue Name (RNME) | OA1I |
Formula | C15H12ClF3N2O2 |
IUPAC InChI Key | AIKAUVSOJJFCLM-NSHDSACASA-N |
IUPAC InChI | InChI=1S/C15H13ClF3N2O2/c1-21(10-5-3-9(16)4-6-10)14(22)11-8-20-13(23-2)7-12(11)15(17,18)19/h3-8,11H,1-2H3/t11-/m0/s1 |
IUPAC Name | |
Common Name | N-(4-Chlorophenyl)-6-methoxy-N-methyl-4-(trifluoromethyl)nicotinamide |
Canonical SMILES (Daylight) | FC(F)(F)C1=CC(=[N]=C[C@@H]1C(=O)N(c1ccc(cc1)Cl)C)OC |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 328877 |
ChemSpider ID | 2009020 |
ChEMBL ID | 1573640 |
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 | 3 days, 1:48:15 (hh:mm:ss) |
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