dimethoxyethane | C4H10O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typesolvent
Residue Name (RNME)3VYM
FormulaC4H10O2
IUPAC InChI Key
XTHFKEDIFFGKHM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3
IUPAC Name
1,2-Dimethoxyethane
Common Namedimethoxyethane
Canonical SMILES (Daylight)
COCCOC
Number of atoms16
Net Charge0
Forcefieldmultiple
Molecule ID606838
ChemSpider ID13836589
ChEMBL ID 1232411
PDB hetId DXE
Visibility Public
Molecule Tags ATB3.0 validation Boulanger et al. ether Gerber Marenich et al. Mobley et al. Shivakumar et al.

Format

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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Fragment-Based Charges

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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) 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 Time0:39:10 (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  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
367183 C4H10O2 1,2-Dimethoxyethane 16 0 ATB -0.000 Compare with
30415 C4H10O2 1,2-Dimethoxyethane 16 0 ATB -2.903 Compare with
1021 C4H10O2 1,2-Dimethoxyethane 16 0 ATB -3.575 Compare with
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Similar compounds (1-4 of 4)

Molid  Formula  Iupac  Atoms  Charge  Curation 
367183 C4H10O2 1,2-Dimethoxyethane 16 0 ATB
30415 C4H10O2 1,2-Dimethoxyethane 16 0 ATB
335361 C4H9O2 - 15 0 Error
1021 C4H10O2 1,2-Dimethoxyethane 16 0 ATB
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ATB Pipeline Setting

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Experimental Solvation Free Energies (1-6 of 6)

Calculated Solvation Free Energy

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