Molecule Type | heteromolecule |
Residue Name (RNME) | TR79 |
Formula | C16H8F6N4S |
IUPAC InChI Key | QNONIRAYOXYJMM-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H9F6N4S/c17-15(18,19)11-8-12(16(20,21)22)26-13(23-11)7-9(24-26)14-10(3-6-27-14)25-4-1-2-5-25/h1-6,8H,7H2 |
IUPAC Name | |
Common Name | 2-[3-(1H-Pyrrol-1-yl)-2-thienyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine |
Canonical SMILES (Daylight) | FC(F)(F)C1=[N]=C2N(C(=C1)C(F)(F)F)N=C(C2)c1c(ccs1)n1cccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 326186 |
ChemSpider ID | 3502098 |
ChEMBL ID | 1489949 |
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, 12:38:03 (hh:mm:ss) |
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