Molecule Type | heteromolecule |
Residue Name (RNME) | W09I |
Formula | C17H24F2O2 |
IUPAC InChI Key | VPEMEZFAMQJFFP-BETUJISGSA-N |
IUPAC InChI | InChI=1S/C17H24F2O2/c1-3-4-12-5-7-13(8-6-12)11-21-15-10-9-14(20-2)16(18)17(15)19/h9-10,12-13H,3-8,11H2,1-2H3/t12-,13+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCC[C@@H]1CC[C@@H](CC1)COc1ccc(c(c1F)F)OC |
Number of atoms | 45 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1769347 |
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 | 2:16:19 (hh:mm:ss) |
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