C19H18FN3O4S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WGZC
FormulaC19H18FN3O4S
IUPAC InChI Key
KNVLFEKYERRGDT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H18FN3O4S/c1-12-3-4-13(2)16(11-12)18-22-23-19(27-18)21-17(24)9-10-28(25,26)15-7-5-14(20)6-8-15/h3-8,11H,9-10H2,1-2H3,(H,21,23,24)
IUPAC Name
N-[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-fluorophenyl)sulfonylpropanamide
Common Name
Canonical SMILES (Daylight)
O=C(Nc1nnc(o1)c1cc(C)ccc1C)CCS(=O)(=O)c1ccc(cc1)F
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937151
ChEMBL ID 1551462
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

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

Data

Current Processing StateCompleted
Total Processing Time2:12:21 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use