Molecule Type | heteromolecule |
Residue Name (RNME) | 0T5Z |
Formula | C14H14N2O4S |
IUPAC InChI Key | CCAKBSJQJAVJQW-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H14N2O4S/c1-11-5-7-14(8-6-11)21(19,20)15-10-12-3-2-4-13(9-12)16(17)18/h2-9,15H,10H2,1H3 |
IUPAC Name | N-hydroxy-3-[[(4-methylphenyl)sulfonylamino]methyl]benzeneamine oxide N-[[3-(hydroxy-oxidoamino)phenyl]methyl]-4-methylbenzenesulfonamide 4-methyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide |
Common Name | 4-Methyl-N-(3-nitrobenzyl)benzenesulfonamide |
Canonical SMILES (Daylight) | O=S(=O)(NCc1cc(ccc1)N(=O)=O)c1ccc(C)cc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323675 |
ChemSpider ID | 273230 |
ChEMBL ID | 1415488 |
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, 15:18:17 (hh:mm:ss) |
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