Molecule Type | heteromolecule |
Residue Name (RNME) | ANRK |
Formula | C23H17F7O |
IUPAC InChI Key | QXDAODVIURYQBR-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C23H17F7O/c1-3-4-13-5-7-14(8-6-13)15-9-16(24)20(17(25)10-15)23(29,30)31-19-11-18(26)22(28)21(27)12(19)2/h5-11H,3-4H2,1-2H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCc1ccc(cc1)c1cc(F)c(c(c1)F)C(Oc1cc(F)c(c(c1C)F)F)(F)F |
Number of atoms | 48 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1769316 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 2:58:06 (hh:mm:ss) |
Access to this feature is currently restricted