Molecule Type | heteromolecule |
Residue Name (RNME) | FG0O |
Formula | C14H13F3N2OS |
IUPAC InChI Key | WHECSVSPZNUTEW-GFCCVEGCSA-N |
IUPAC InChI | InChI=1S/C14H14F3N2OS/c15-14(16,17)12-8-19(6-7-20-12)13-18-11(9-21-13)10-4-2-1-3-5-10/h1-5,12H,6-9H2/t12-/m1/s1 |
IUPAC Name | |
Common Name | (2R)-4-(4-Phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)morpholine |
Canonical SMILES (Daylight) | FC([C@@H]1OCCN(C1)C1=[N]=[C](=CS1)c1ccccc1)(F)F |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 298934 |
ChemSpider ID | 58112154 |
ChEMBL ID | 3323477 |
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, 2:42:12 (hh:mm:ss) |
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