Molecule Type | heteromolecule |
Residue Name (RNME) | 3JJX |
Formula | C22H19F17O2 |
IUPAC InChI Key | NXEKGRNINXERRV-NWDGAFQWSA-N |
IUPAC InChI | InChI=1S/C22H19F17O2/c1-11(13-6-4-3-5-7-13)10-12(2)14(40)41-9-8-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h3-7,11-12H,8-10H2,1-2H3/t11-,12+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C([C@@H](C[C@@H](c1ccccc1)C)C)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F |
Number of atoms | 60 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 365328 |
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 | 0:14:29 (hh:mm:ss) |
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