Molecule Type | heteromolecule |
Residue Name (RNME) | VGB6 |
Formula | C15H12FN5OS |
IUPAC InChI Key | RQLLFUCCUVJQRT-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H12FN5OS/c1-9-8-11(2-3-12(9)16)18-14(22)19-15-21-20-13(23-15)10-4-6-17-7-5-10/h2-8H,1H3,(H2,18,19,21,22) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(Nc1nnc(s1)C1=CC=[N]=[CH]=C1)Nc1ccc(c(c1)C)F |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 341227 |
ChEMBL ID | 2426167 |
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, 17:26:19 (hh:mm:ss) |
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