C21H16ClN3O2S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)G50G
FormulaC21H16ClN3O2S
IUPAC InChI Key
ZVEPJOALYHPUHH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H16ClN3O2S/c1-13-16(21-25-20-18(27-21)6-3-11-23-20)4-2-5-17(13)24-19(26)12-28-15-9-7-14(22)8-10-15/h2-11H,12H2,1H3,(H,24,26)
IUPAC Name
2-(4-chlorophenyl)sulfanyl-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide
Common Name
Canonical SMILES (Daylight)
O=C(Nc1cccc(c1C)C1=[N]=[C]2=[N]=[CH]=CC=C2O1)CSc1ccc(cc1)Cl
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805171
ChEMBL ID 1594420
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 Time4:26:03 (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