Molecule Type | heteromolecule |
Residue Name (RNME) | TBSG |
Formula | C18H15ClF6N2O |
IUPAC InChI Key | CYASWKWNFVPOQN-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H15ClF6N2O/c19-14-1-3-15(4-2-14)27-16(28)5-6-26-10-11-7-12(17(20,21)22)9-13(8-11)18(23,24)25/h1-4,7-9,26H,5-6,10H2,(H,27,28) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(Nc1ccc(cc1)Cl)CCNCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713935 |
ChEMBL ID | 591549 |
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 | 2:31:58 (hh:mm:ss) |
Access to this feature is currently restricted