Molecule Type | heteromolecule |
Residue Name (RNME) | U5I4 |
Formula | C24H26FN3O4S |
IUPAC InChI Key | JHHBGNIRSUTQAS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C24H26FN3O4S/c25-19-8-10-22(11-9-19)32-23-6-3-5-21(16-23)27-33(30,31)28-14-12-20(13-15-28)26-17-18-4-1-2-7-24(18)29/h1-11,16,20,26-27,29H,12-15,17H2 |
IUPAC Name | N-[3-(4-fluorophenoxy)phenyl]-4-[(2-hydroxyphenyl)methylamino]piperidine-1-sulfonamide |
Common Name | 4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)PIPERIDINE-1-SULFONAMIDE |
Canonical SMILES (Daylight) | c1c(F)ccc(c1)Oc1cc(NS(=O)(=O)N2CCC(NCc3c(O)cccc3)CC2)ccc1 |
Number of atoms | 59 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313676 |
ChemSpider ID | 4450038 |
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 | 1:57:32 (hh:mm:ss) |
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