Molecule Type | heteromolecule |
Residue Name (RNME) | XXNM |
Formula | C14H15ClN2O2 |
IUPAC InChI Key | XQCKNCFQOJFQFK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H15ClN2O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-8-6-5-7-11(12)15/h5-8H,4H2,1-3H3 |
IUPAC Name | ethyl 1-(2-chlorophenyl)-3,5-dimethylpyrazole-4-carboxylate |
Common Name | Ethyl1-(2-chlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate |
Canonical SMILES (Daylight) | CCOC(=O)c1c(C)nn(c1C)c1ccccc1Cl |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 275154 |
ChemSpider ID | 571204 |
ChEMBL ID | 519827 |
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, 1:57:58 (hh:mm:ss) |
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