Molecule Type | heteromolecule |
Residue Name (RNME) | TAKG |
Formula | C16H9ClF2N4O2 |
IUPAC InChI Key | QLUMGLMVSDJUJY-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H10ClF2N4O2/c17-12-3-1-2-11(15(12)19)16(24)23-13-7-21-8-14(22-13)25-10-4-9(18)5-20-6-10/h1-8,10H,(H,23,24) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | FC1=[CH]=[N]=CC(=C1)O[C]1=[CH]=[N]=CC(=[N]=1)NC(=O)c1cccc(c1F)Cl |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 298828 |
ChEMBL ID | 3314824 |
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 | 2 days, 10:26:03 (hh:mm:ss) |
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