Molecule Type | heteromolecule |
Residue Name (RNME) | IX7B |
Formula | C17H15F2N5O |
IUPAC InChI Key | PBPNRBLKSDOCOP-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H15F2N5O/c18-12-7-3-6-10(14(12)19)13-8-11-15(22-24-16(11)23-21-13)20-17(25)9-4-1-2-5-9/h3,6-9H,1-2,4-5H2,(H2,20,22,23,24,25) |
IUPAC Name | N-[5-(2,3-difluorophenyl)-1H-pyrazolo[5,4-c]pyridazin-3-yl]cyclopentanecarboxamide |
Common Name | |
Canonical SMILES (Daylight) | C1CCC(C1)C(=O)Nc1c2cc(nnc2[nH]n1)c1cccc(F)c1F |
Number of atoms | 40 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1164115 |
ChEMBL ID | 287092 |
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 | 4:48:01 (hh:mm:ss) |
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