Molecule Type | heteromolecule |
Residue Name (RNME) | 5475 |
Formula | C17H11FN2O2S |
IUPAC InChI Key | RTHQNARWVAALCK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H12FN2O2S/c1-9-6-11(2-4-12(9)18)16-19-14(8-23-16)10-3-5-13-15(7-10)22-17(21)20-13/h2-7H,8H2,1H3,(H,20,21) |
IUPAC Name | |
Common Name | 6-[2-(4-Fluoro-3-methylphenyl)-1,3-thiazol-4-yl]-1,3-benzoxazol-2(3H)-one |
Canonical SMILES (Daylight) | Fc1ccc(cc1C)C1=[N]=[C](=CS1)c1ccc2c(c1)oc(=O)[nH]2 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 298803 |
ChemSpider ID | 30607574 |
ChEMBL ID | 3314464 |
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, 18:56:12 (hh:mm:ss) |
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