Molecule Type | heteromolecule |
Residue Name (RNME) | AOGW |
Formula | C17H18F3NO4S |
IUPAC InChI Key | KBRHLLDONLJRFT-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H18F3NO4S/c1-16(2,22)10-25-15-14(8-12(9-21-15)17(18,19)20)11-4-6-13(7-5-11)26(3,23)24/h4-9,22H,10H2,1-3H3 |
IUPAC Name | 2-methyl-1-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridin-2-yl]oxypropan-2-ol |
Common Name | |
Canonical SMILES (Daylight) | CC(COC1=[N]=[CH]=C(C=C1c1ccc(cc1)S(=O)(=O)C)C(F)(F)F)(O)C |
Number of atoms | 44 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1769309 |
ChEMBL ID | 49319 |
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 | 2:29:45 (hh:mm:ss) |
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