Molecule Type | heteromolecule |
Residue Name (RNME) | BRCG |
Formula | C14H10N4O4S |
IUPAC InChI Key | JKFUHYQHTXHXGC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H10N4O4S/c19-18(20)11-2-4-12(5-3-11)23(21,22)17-10-1-6-13-14(9-10)16-8-7-15-13/h1-9,17H |
IUPAC Name | |
Common Name | 4-Nitro-N-(6-quinoxalinyl)benzenesulfonamide |
Canonical SMILES (Daylight) | [O-][N+](=O)c1ccc(cc1)S(=O)(=O)NC1=CC=[C]2=[N]=CC=[N]=[C]2=C1 |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 257816 |
ChemSpider ID | 31144231 |
ChEMBL ID | 3085887 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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