Molecule Type | heteromolecule |
Residue Name (RNME) | W07V |
Formula | C14H7ClF3N3O3 |
IUPAC InChI Key | AAFRGHXKWTXAFN-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H8ClF3N3O3/c15-8-9(13(23)11-10(12(8)22)19-5-20-11)21-6-1-3-7(4-2-6)24-14(16,17)18/h1-5,11,20-21H |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | ClC1=C(Nc2ccc(cc2)OC(F)(F)F)C(=O)C2=[C](=[N]=CN2)C1=O |
Number of atoms | 31 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 182125 |
ChEMBL ID | 504278 |
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 | 21 days, 0:30:26 (hh:mm:ss) |
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