Molecule Type | heteromolecule |
Residue Name (RNME) | AW0A |
Formula | C13H7F5N2O3S |
IUPAC InChI Key | CQYSRGVNKBZNHR-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H7F5N2O3S/c14-8-7(9(15)11(17)12(18)10(8)16)13(21)20-5-2-1-3-6(4-5)24(19,22)23/h1-4H,(H,20,21)(H2,19,22,23) |
IUPAC Name | 2,3,4,5,6-pentafluoro-N-(3-sulfamoylphenyl)benzamide |
Common Name | 2,3,4,5,6-Pentafluoro-N-(3-sulfamoylphenyl)benzamide |
Canonical SMILES (Daylight) | O=C(c1c(F)c(F)c(c(c1F)F)F)Nc1cccc(c1)S(=O)(=O)N |
Number of atoms | 31 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 178784 |
ChemSpider ID | 9007997 |
ChEMBL ID | 336249 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 14 days, 3:13:04 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted