Molecule Type | heteromolecule |
Residue Name (RNME) | KU94 |
Formula | C12H12ClFN2OS |
IUPAC InChI Key | VVIMEFLLBGIASD-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12H12ClFN2OS/c1-8(17)16-6-5-15-12(16)18-7-9-10(13)3-2-4-11(9)14/h2-4H,5-7H2,1H3 |
IUPAC Name | 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone |
Common Name | 1-{2-[(2-Chloro-6-fluorobenzyl)sulfanyl]-4,5-dihydro-1H-imidazol-1-ylethanone |
Canonical SMILES (Daylight) | CC(=O)N1CCN=C1SCc1c(F)cccc1Cl |
Number of atoms | 30 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 165336 |
ChemSpider ID | 3803592 |
ChEMBL ID | 1419560 |
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 | 4:51:55 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted