C21H15NO5S | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)KZZ1
FormulaC21H15NO5S
IUPAC InChI Key
JGFPNJSYGPHTKC-JAIQZWGSSA-N
IUPAC InChI
InChI=1S/C21H15NO5S/c1-14-4-7-17(8-5-14)28(24,25)27-16-6-9-18-19(12-16)26-20(21(18)23)11-15-3-2-10-22-13-15/h2-13H,1H3/b20-11-
IUPAC Name
[(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 4-methylbenzenesulfonate
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1)S(=O)(=O)Oc1ccc2c(c1)O/C(=C\C1=CC=[CH]=[N]=C1)/C2=O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727264
ChEMBL ID 1494998
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 Time4:08:41 (hh:mm:ss)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation