Molecule Type | heteromolecule |
Residue Name (RNME) | 84SB |
Formula | C16H17N3O5S |
IUPAC InChI Key | RCUCCDMKODBKJG-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H18N3O5S/c1-11-4-7-13(10-15(11)25(23,24)18(2)3)17-16(20)12-5-8-14(9-6-12)19(21)22/h4-10H,1-3H3,(H,17,20)(H,21,22) |
IUPAC Name | N-[3-(dimethylsulfamoyl)-4-methylphenyl]-4-nitrobenzamide |
Common Name | |
Canonical SMILES (Daylight) | O=C(c1ccc(cc1)[N+](=O)[O-])Nc1ccc(c(c1)S(=O)(=O)N(C)C)C |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1572401 |
ChEMBL ID | 1305550 |
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 | 1:19:23 (hh:mm:ss) |
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