Molecule Type | heteromolecule |
Residue Name (RNME) | I92Y |
Formula | C22H22FN4O4S |
IUPAC InChI Key | XZPLAEAFFSOPHL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C22H23FN4O4S/c1-15-6-7-16(14-19(15)32(29,30)26-18-10-8-17(23)9-11-18)20-24-21(31-25-20)22(28)27-12-4-2-3-5-13-27/h6-11,14,26H,2-5,12-13H2,1H3 |
IUPAC Name | |
Common Name | 5-[5-(1-Azepanylcarbonyl)-1,2,4-oxadiazol-3-yl]-N-(4-fluorophenyl)-2-methylbenzenesulfonamide |
Canonical SMILES (Daylight) | Fc1ccc(cc1)NS(=O)(=O)c1cc(ccc1C)[C]1=NOC(=[N]=1)C(=O)N1CCCCCC1 |
Number of atoms | 54 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 268292 |
ChemSpider ID | 29170404 |
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 | 0:03:04 (hh:mm:ss) |
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