Molecule Type | heteromolecule |
Residue Name (RNME) | ZA3F |
Formula | C11H15F6NO2 |
IUPAC InChI Key | LQVHDUSBAFJEQI-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C11H15F6NO2/c12-10(13,14)9(20,11(15,16)17)6-8(19)7-18-4-2-1-3-5-18/h20H,1-7H2 |
IUPAC Name | 5,5,5-trifluoro-4-hydroxy-1-piperidin-1-yl-4-(trifluoromethyl)pentan-2-one |
Common Name | 5,5,5-Trifluoro-4-hydroxy-1-(1-piperidinyl)-4-(trifluoromethyl)-2-pentanone |
Canonical SMILES (Daylight) | O=C(CC(C(F)(F)F)(C(F)(F)F)O)CN1CCCCC1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335237 |
ChemSpider ID | 336380 |
ChEMBL ID | 1967678 |
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, 12:21:45 (hh:mm:ss) |
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