C21H19N3O3S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KTYG
FormulaC21H19N3O3S
IUPAC InChI Key
WKGNJGZXCVYMLS-FQEVSTJZSA-N
IUPAC InChI
InChI=1S/C21H19N3O3S/c1-2-20(25)19-4-3-5-21(23-19)24-28(26,27)18-12-10-17(11-13-18)16-8-6-15(14-22)7-9-16/h3-13,20,24-25H,2H2,1H3/t20-/m0/s1
IUPAC Name
4-(4-cyanophenyl)-N-[6-[(1S)-1-hydroxypropyl]pyridin-2-yl]benzenesulfonamide
Common Name
Canonical SMILES (Daylight)
CC[C@@H]([C]1=CC=CC(=[N]=1)NS(=O)(=O)c1ccc(cc1)c1ccc(cc1)C#N)O
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022364
ChEMBL ID 2377217
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 Time1 day, 6:29:56 (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