Molecule Type | heteromolecule |
Residue Name (RNME) | 9XOS |
Formula | C11H8F6N4 |
IUPAC InChI Key | DKVHLRCZFAESCL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C11H9F6N4/c1-5-3-6(2)19-9(18-5)21-8(11(15,16)17)4-7(20-21)10(12,13)14/h4H,3H2,1-2H3 |
IUPAC Name | |
Common Name | 2-[3,5-Bis(trifluoromethyl)-1H-pyrazol-1-yl]-4,6-dimethylpyrimidine |
Canonical SMILES (Daylight) | CC1=[N]=[C](=[N]=[C](=C1)C)n1nc(cc1C(F)(F)F)C(F)(F)F |
Number of atoms | 29 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 153275 |
ChemSpider ID | 31117013 |
ChEMBL ID | 2288268 |
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, 11:02:01 (hh:mm:ss) |
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