Molecule Type | heteromolecule |
Residue Name (RNME) | 9Y9Z |
Formula | C16H12FN3O2S |
IUPAC InChI Key | DWGVGVFMKIYKSD-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H12FN3O2S/c1-23-13-7-5-10(6-8-13)15-19-20-16(22-15)18-14(21)11-3-2-4-12(17)9-11/h2-9H,1H3,(H,18,20,21) |
IUPAC Name | 3-fluoro-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide |
Common Name | 3-Fluoro-N-{5-[4-(methylsulfanyl)phenyl]-1,3,4-oxadiazol-2-ylbenzamide |
Canonical SMILES (Daylight) | CSc1ccc(cc1)c1nnc(o1)NC(=O)c1cccc(c1)F |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 337992 |
ChemSpider ID | 5894821 |
ChEMBL ID | 2098453 |
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, 13:12:21 (hh:mm:ss) |
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