Molecule Type | heteromolecule |
Residue Name (RNME) | SFQH |
Formula | C18H12FN3 |
IUPAC InChI Key | DLBCWAHTAICELS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H13FN3/c19-15-6-4-14(5-7-15)18-17(13-8-10-20-11-9-13)16-3-1-2-12-22(16)21-18/h1-8,10-12H,9H2 |
IUPAC Name | 2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine |
Common Name | 2-(4-Fluorophenyl)-3-(4-pyridinyl)pyrazolo[1,5-a]pyridine |
Canonical SMILES (Daylight) | Fc1ccc(cc1)c1nn2c(c1C1=CC=[N]=[CH]=C1)cccc2 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 275351 |
ChemSpider ID | 8032846 |
ChEMBL ID | 485745 |
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, 11:36:16 (hh:mm:ss) |
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