C23H16ClNO3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)G5DJ
FormulaC23H16ClNO3
IUPAC InChI Key
UJCPFIBGORBIRP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H16ClNO3/c24-17-10-11-22(18(13-17)23(27)15-6-2-1-3-7-15)28-14-21(26)20-12-16-8-4-5-9-19(16)25-20/h1-13,25H,14H2
IUPAC Name
2-[2-(benzoyl)-4-chlorophenoxy]-1-(1H-indol-2-yl)ethanone
Common Name
Canonical SMILES (Daylight)
Clc1ccc(c(c1)C(=O)c1ccccc1)OCC(=O)c1cc2c([nH]1)cccc2
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769121
ChEMBL ID 417183
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 Time3:58:46 (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