Molecule Type | heteromolecule |
Residue Name (RNME) | FGQ9 |
Formula | C16H13ClN2O2S |
IUPAC InChI Key | SUAWQKBCCJDMLS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H13ClN2O2S/c1-11-4-6-12(7-5-11)22(20,21)19-15-9-8-14(17)13-3-2-10-18-16(13)15/h2-10,19H,1H3 |
IUPAC Name | N-(5-chloroquinolin-8-yl)-4-methylbenzenesulfonamide |
Common Name | N-(5-Chloro-8-quinolinyl)-4-methylbenzenesulfonamide |
Canonical SMILES (Daylight) | Cc1ccc(cc1)S(=O)(=O)Nc1ccc(c2=CC=[CH]=[N]=c12)Cl |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 337951 |
ChemSpider ID | 1154788 |
ChEMBL ID | 2094713 |
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, 11:06:03 (hh:mm:ss) |
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