C21H16FN3O2S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FWWP
FormulaC21H16FN3O2S
IUPAC InChI Key
GWXHRDYSDCZOHD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H16FN3O2S/c22-17-7-3-15(4-8-17)13-28-21-24-18-9-10-23-11-19(18)25(21)12-14-1-5-16(6-2-14)20(26)27/h1-11H,12-13H2,(H,26,27)
IUPAC Name
4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[5,4-c]pyridin-3-yl]methyl]benzoic acid
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)CSC1=[N]=[C]2=CC=[N]=[CH]=C2N1Cc1ccc(cc1)C(=O)O
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805084
ChEMBL ID 1592308
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 Time4:09:43 (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