Molecule Type | heteromolecule |
Residue Name (RNME) | PDH2 |
Formula | C17H23Cl2NO |
IUPAC InChI Key | PBGDNCLWQPTJLH-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H23Cl2NO/c1-3-4-5-6-7-8-9-13(2)17(21)20-14-10-11-15(18)16(19)12-14/h10-12H,2-9H2,1H3,(H,20,21) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCC(=C)C(=O)Nc1ccc(c(c1)Cl)Cl |
Number of atoms | 44 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1769365 |
ChEMBL ID | 48708 |
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 | 3:07:57 (hh:mm:ss) |
Access to this feature is currently restricted