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

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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
ChEMBL ID 457299
PDB hetId EDO
Visibility Public
Molecule Tags alcohol I ATB3.0 validation Gerber Marenich et al. Mobley et al. Shivakumar et al.

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

Processing Information

QM Processing Stage

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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)

Other conformers for this molecule (1-3 of 3)

Compare All Topologies (4)RMSD Matrix (4)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
26545 C2H6O2 Ethane-1,2-diol 10 0 ATB -0.000 Compare with
1018 C2H6O2 Ethane-1,2-diol 10 0 ATB -1.846 Compare with
30424 C2H6O2 Ethane-1,2-diol 10 0 ATB ΔGHyd -13.358 Compare with
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Similar compounds (1-4 of 4)

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

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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 (1-7 of 7)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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