Molecule Type | heteromolecule |
Residue Name (RNME) | Q9SK |
Formula | C14H8F3N3O3S |
IUPAC InChI Key | ZQTUIGHLOOWGOJ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H8F3N3O3S/c15-14(16,17)6-1-3-7(4-2-6)20-12(21)9-8(5-24-11(9)18)10(19-20)13(22)23/h1-5H,18H2,(H,22,23) |
IUPAC Name | |
Common Name | 5-Amino-4-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylicacid |
Canonical SMILES (Daylight) | OC(=O)c1nn(c2ccc(cc2)C(F)(F)F)c(=O)c2c1csc2N |
Number of atoms | 32 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 216840 |
ChemSpider ID | 28516433 |
ChEMBL ID | 2058000 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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