C22H15ClO3S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Y4SZ
FormulaC22H15ClO3S
IUPAC InChI Key
OZTLQJDFFQOGRJ-HHHXNRCGSA-N
IUPAC InChI
InChI=1S/C22H15ClO3S/c23-16-12-10-15(11-13-16)21(24)22-19(18-8-4-5-9-20(18)26-22)14-27(25)17-6-2-1-3-7-17/h1-13H,14H2/t27-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)C(=O)c1oc2c(c1C[S@@+](=[O-])c1ccccc1)cccc2
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572420
ChEMBL ID 1305946
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 Time3:56:26 (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