Molecule Type | heteromolecule |
Residue Name (RNME) | NZX4 |
Formula | C19H13F10NO |
IUPAC InChI Key | PFYDMBMBWZWHAV-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C19H13F10NO/c20-9-8(10(21)12(23)13(24)11(9)22)5-30-3-1-7(2-4-30)6-31-19-17(28)15(26)14(25)16(27)18(19)29/h7H,1-6H2 |
IUPAC Name | 4-[(2,3,4,5,6-pentafluorophenoxy)methyl]-1-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine |
Common Name | |
Canonical SMILES (Daylight) | Fc1c(OCC2CCN(CC2)Cc2c(F)c(F)c(c(c2F)F)F)c(F)c(c(c1F)F)F |
Number of atoms | 44 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1769098 |
ChEMBL ID | 296439 |
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 | 3:24:15 (hh:mm:ss) |
Access to this feature is currently restricted