(1R,2R)-1-(4-Chlorophenyl)-2-phenyl-1,2-ethanediol | C14H13ClO2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z4DI
FormulaC14H13ClO2
IUPAC InChI Key
JKHLGCIYBRKEGD-ZIAGYGMSSA-N
IUPAC InChI
InChI=1S/C14H13ClO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9,13-14,16-17H/t13-,14-/m1/s1
IUPAC Name
(1R,2R)-1-(4-chlorophenyl)-2-phenylethane-1,2-diol
Common Name(1R,2R)-1-(4-Chlorophenyl)-2-phenyl-1,2-ethanediol
Canonical SMILES (Daylight)
Clc1ccc(cc1)[C@H]([C@@H](c1ccccc1)O)O
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID171856
ChemSpider ID9588878
ChEMBL ID 2251573
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 Time9 days, 11:39:12 (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