Molecule Type | heteromolecule |
Residue Name (RNME) | QTTF |
Formula | C21H21FN4O2 |
IUPAC InChI Key | QKZZJXRGCHXIAI-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C21H21FN4O2/c22-15-4-6-16(7-5-15)26-21(23)19(13-25-26)20(27)14-2-1-3-18(12-14)28-17-8-10-24-11-9-17/h1-7,12-13,17,24H,8-11,23H2 |
IUPAC Name | [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(3-piperidin-4-yloxyphenyl)methanone |
Common Name | [5-Amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl][3-(4-piperidinyloxy)phenyl]methanone |
Canonical SMILES (Daylight) | Fc1ccc(cc1)n1ncc(c1N)C(=O)c1cccc(c1)OC1CCNCC1 |
Number of atoms | 49 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 28887 |
ChemSpider ID | 4484324 |
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, 20:35:20 (hh:mm:ss) |
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