Molecule Type | heteromolecule |
Residue Name (RNME) | KTSL |
Formula | C15H10Cl2F2N4O2 |
IUPAC InChI Key | TVDVEWNTVFTLRP-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H10Cl2F2N4O2/c1-25-12-3-2-7(11-4-10(14(18)19)22-23(11)12)15(24)21-13-8(16)5-20-6-9(13)17/h2-6,14H,1H3,(H,21,24) |
IUPAC Name | N-(3,5-dichloropyridin-4-yl)-2-(difluoromethyl)-7-methoxypyrazolo[1,5-a]pyridine-4-carboxamide |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc(c2n1nc(c2)C(F)F)C(=O)NC1=C(Cl)C=[N]=[CH]=C1Cl |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 341199 |
ChEMBL ID | 2425746 |
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, 23:39:55 (hh:mm:ss) |
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