Molecule Type | heteromolecule |
Residue Name (RNME) | EL2G |
Formula | C15H13ClN4OS |
IUPAC InChI Key | XYLKYTJIBHSMOM-SDXDJHTJSA-N |
IUPAC InChI | InChI=1S/C15H13ClN4OS/c1-10-9-22-15(18-14(21)11-7-17-19(2)8-11)20(10)13-5-3-12(16)4-6-13/h3-9H,1-2H3/b18-15- |
IUPAC Name | |
Common Name | N-[(2Z)-3-(4-Chlorophenyl)-4-methyl-1,3-thiazol-2(3H)-ylidene]-1-methyl-1H-pyrazole-4-carboxamide |
Canonical SMILES (Daylight) | Cc1n(/c(=N/C(=O)c2cnn(c2)C)/sc1)c1ccc(cc1)Cl |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 332767 |
ChemSpider ID | 26629579 |
ChEMBL ID | 1812777 |
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 | 2 days, 2:05:06 (hh:mm:ss) |
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