Molecule Type | heteromolecule |
Residue Name (RNME) | 9TZ3 |
Formula | C14H14ClFN2O2 |
IUPAC InChI Key | AWQFAOWWAWMQKV-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H17ClFN2O2/c15-13-14(20-10-4-2-1-3-5-10)17-11-7-6-9(16)8-12(11)18(13)19/h6-8,10,12-13,18H,1-5H2 |
IUPAC Name | |
Common Name | 2-Chloro-3-(cyclohexyloxy)-7-fluoroquinoxaline1-oxide |
Canonical SMILES (Daylight) | FC1=CC=[C]2=[N]=C(C(=[N+](C2=C1)[O-])Cl)OC1CCCCC1 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 299082 |
ChemSpider ID | 58117041 |
ChEMBL ID | 3331247 |
Visibility | Public |
Molecule Tags |
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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 | 1 day, 12:16:13 (hh:mm:ss) |
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