Ethyleneglycol | C2H6O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typesolvent
Residue Name (RNME)HECX
FormulaC2H6O2
IUPAC InChI Key
LYCAIKOWRPUZTN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
IUPAC Name
Ethane-1,2-diol
Common NameEthyleneglycol
Canonical SMILES (Daylight)
OCCO
Number of atoms10
Net Charge0
Forcefieldmultiple
Molecule ID331301
ChemSpider ID13835235
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

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) 1000 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 Time20:18:40 (hh:mm:ss)

Similar compounds (1-4 of 4)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
30835 C2H5O2 Ethane-1,2-diol 9 -1 ATB
30424 C2H6O2 Ethane-1,2-diol 10 0 ATB ΔGHyd
26545 C2H6O2 Ethane-1,2-diol 10 0 ATB ΔGHyd
1018 C2H6O2 Ethane-1,2-diol 10 0 ATB ΔGHyd
Previous Page Next Page

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation