Molecule Type | heteromolecule |
Residue Name (RNME) | OB5R |
Formula | C19H19F2N7O |
IUPAC InChI Key | BQDUNOMMYOKHEP-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3 |
IUPAC Name | 7-tert-butyl-3-(2,5-difluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[3,4-f]pyridazine |
Common Name | 7-tert-Butyl-3-(2,5-difluorophenyl)-6-[(1-methyl-1H-1,2,4-triazol-5-yl)methoxy][1,2,4]triazolo[4,3-b]pyridazine |
Canonical SMILES (Daylight) | Fc1ccc(c(c1)c1nnc2n1nc(OCC1=[N]=[CH]=NN1C)c(c2)C(C)(C)C)F |
Number of atoms | 48 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 29807 |
ChemSpider ID | 8084532 |
ChEMBL ID | 373250 |
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, 20:30:21 (hh:mm:ss) |
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