Molecule Type | heteromolecule |
Residue Name (RNME) | 3BUS |
Formula | C14H16ClN3O |
IUPAC InChI Key | OJCBOIRKIROJEQ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H16ClN3O/c1-10(2)17-14(19)12-5-3-4-11(6-12)8-18-9-13(15)7-16-18/h3-7,9-10H,8H2,1-2H3,(H,17,19) |
IUPAC Name | 3-[(4-chloropyrazol-1-yl)methyl]-N-propan-2-ylbenzamide |
Common Name | 3-[(4-Chloro-1H-pyrazol-1-yl)methyl]-N-isopropylbenzamide |
Canonical SMILES (Daylight) | CC(NC(=O)c1cc(ccc1)Cn1ncc(c1)Cl)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329319 |
ChemSpider ID | 572396 |
ChEMBL ID | 1586494 |
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, 14:54:57 (hh:mm:ss) |
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