Molecule Type | heteromolecule |
Residue Name (RNME) | IX00 |
Formula | C16H22FNO2 |
IUPAC InChI Key | PEGFQRBLKWIQBF-HOTGVXAUSA-N |
IUPAC InChI | InChI=1S/C16H22FNO2/c1-19-15-12-18(9-8-16(15)7-2-10-20-16)11-13-3-5-14(17)6-4-13/h3-6,15H,2,7-12H2,1H3/t15-,16-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CO[C@H]1CN(CC[C@]21CCCO2)Cc1ccc(cc1)F |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1633526 |
ChEMBL ID | 3449165 |
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 | 1:56:01 (hh:mm:ss) |
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