Molecule Type | heteromolecule |
Residue Name (RNME) | K2BC |
Formula | C18H13FN2O2 |
IUPAC InChI Key | XAFONVMAPPEAIT-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H13FN2O2/c19-13-5-9-15(10-6-13)23-14-7-3-12(4-8-14)17-16(18(20)22)2-1-11-21-17/h1-11H,(H2,20,22) |
IUPAC Name | 2-[4-(4-fluorophenoxy)phenyl]pyridine-3-carboxamide |
Common Name | |
Canonical SMILES (Daylight) | Fc1ccc(cc1)Oc1ccc(cc1)C1=[N]=[CH]=CC=C1C(=O)N |
Number of atoms | 36 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 358306 |
ChEMBL ID | 365720 |
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, 14:12:10 (hh:mm:ss) |
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