Molecule Type | heteromolecule |
Residue Name (RNME) | 7YCJ |
Formula | C16H14ClN3O |
IUPAC InChI Key | LZUNPYYNPFCYRG-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H15ClN3O/c1-10-8-11(2)19-16(15(10)9-18)20(12(3)21)14-6-4-13(17)5-7-14/h4-8,15H,1-3H3 |
IUPAC Name | |
Common Name | N-(4-Chlorophenyl)-N-(3-cyano-4,6-dimethyl-2-pyridinyl)acetamide |
Canonical SMILES (Daylight) | CC(=O)N(c1ccc(cc1)Cl)C1=[N]=C(C=C([C@H]1C#N)C)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 327303 |
ChemSpider ID | 647636 |
ChEMBL ID | 1523376 |
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, 20:34:12 (hh:mm:ss) |
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