Molecule Type | heteromolecule |
Residue Name (RNME) | DF1H |
Formula | C21H16BrN2O5S |
IUPAC InChI Key | UMIZGACLAWLSMJ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C21H17BrN2O5S/c1-13-6-7-14(20(25)23-18-5-3-2-4-17(18)21(26)27)12-19(13)30(28,29)24-16-10-8-15(22)9-11-16/h2-12,24H,1H3,(H,23,25)(H,26,27) |
IUPAC Name | 2-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid |
Common Name | 2-({3-[(4-Bromophenyl)sulfamoyl]-4-methylbenzoylamino)benzoicacid |
Canonical SMILES (Daylight) | Brc1ccc(cc1)NS(=O)(=O)c1cc(ccc1C)C(=O)Nc1ccccc1C(=O)O |
Number of atoms | 46 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 240422 |
ChemSpider ID | 2150882 |
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 | 9 days, 18:53:46 (hh:mm:ss) |
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