Molecule Type | heteromolecule |
Residue Name (RNME) | 4FN6 |
Formula | C15H15N3OS |
IUPAC InChI Key | PXKLQJSEYICHEO-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H15N3OS/c1-3-12-10(2)17-18(14(12)19)15-16-13(9-20-15)11-7-5-4-6-8-11/h4-9,17H,3H2,1-2H3 |
IUPAC Name | 4-ethyl-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one |
Common Name | |
Canonical SMILES (Daylight) | CCc1c(C)[nH]n(c1=O)C1=[N]=[C](=CS1)c1ccccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 342205 |
ChEMBL ID | 3144881 |
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, 10:12:03 (hh:mm:ss) |
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