Molecule Type | heteromolecule |
Residue Name (RNME) | HF82 |
Formula | C17H9ClF3N3 |
IUPAC InChI Key | LMTHTRSFBFLKNZ-LBPRGKRZSA-N |
IUPAC InChI | InChI=1S/C17H9ClF3N3/c18-11-7-5-10(6-8-11)12(9-22)15-16(17(19,20)21)24-14-4-2-1-3-13(14)23-15/h1-8,12H/t12-/m0/s1 |
IUPAC Name | (2S)-2-(4-chlorophenyl)-2-[3-(trifluoromethyl)quinoxalin-2-yl]acetonitrile |
Common Name | (2S)-(4-Chlorophenyl)[3-(trifluoromethyl)-2-quinoxalinyl]acetonitrile |
Canonical SMILES (Daylight) | N#C[C@H](C1=[N]=[C]2=CC=CC=[C]2=[N]=C1C(F)(F)F)c1ccc(cc1)Cl |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 241706 |
ChemSpider ID | 1216209 |
ChEMBL ID | 1312648 |
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 | 34 days, 22:59:59 (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