Molecule Type | heteromolecule |
Residue Name (RNME) | Z5Z6 |
Formula | C17H14FN3 |
IUPAC InChI Key | CVOTXIOOMFPKNW-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H15FN3/c18-13-8-6-12(7-9-13)16-15-5-3-11-21(15)20-17(16)14-4-1-2-10-19-14/h1-2,6-10H,3-5,11H2 |
IUPAC Name | |
Common Name | 3-(4-Fluorophenyl)-2-(2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole |
Canonical SMILES (Daylight) | Fc1ccc(cc1)c1c(C2=[N]=CC=CC2)nn2c1CCC2 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 309228 |
ChemSpider ID | 10749483 |
ChEMBL ID | 120799 |
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 | 7 days, 7:32:36 (hh:mm:ss) |
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