Aceticacid | C2H4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_I0M
FormulaC2H4O2
IUPAC InChI Key
QTBSBXVTEAMEQO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
IUPAC Name
acetic acid
Common NameAceticacid
Canonical SMILES (Daylight)
CC(=O)O
Number of atoms8
Net Charge0
Forcefieldmultiple
Molecule ID22
ChemSpider ID171
ChEMBL ID 539
Visibility Public
Molecule Tags ATB3.0 validation Boulanger et al. carboxylic acid Dodda et al. 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) 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 Time10 days, 14:26:47 (hh:mm:ss)

Other conformers for this molecule (1-2 of 2)

Compare All Topologies (3)RMSD Matrix (3)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details  Δ Qm Optimized Energy
(kJ.mol-1)  		Compare 
370600 C2H4O2 acetic acid 8 0 ATB 12.785 Compare with
305617 C2H4O2 acetic acid 8 0 ATB 12.788 Compare with
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Similar compounds (1-10 of 10)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
370600 C2H4O2 acetic acid 8 0 ATB
305617 C2H4O2 acetic acid 8 0 ATB
460505 C2H3O2 acetic acid 7 -1 ATB
1609 C2H3O2 acetic acid 7 -1 ATB
460457 C2H3O2 acetic acid 7 -1 ATB
312855 C2H3O2 acetic acid 7 0 Error Error
366276 C2O2 acetate 4 0 Error Error
369298 C2H3O2 acetic acid 7 0 Error Error
312856 C2H3O2 acetic acid 7 0 Error Error
369295 C2H3O2 acetic acid 7 0 Error Error
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Conditions of Use

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 (1-15 of 15)

Solvent > Experimental Value
(kJ.mol-1)  		Experimental Uncertainty
(kJ.mol-1)  		Doi 
water -27.99 2.51 doi:10.1021/ct050097l
water -28.05 None doi:10.1007/bf00646936
pentanol -27.82 0.84 http://comp.chem.umn.edu/mnsol/
octanol -26.57 0.84 http://comp.chem.umn.edu/mnsol/
isobutanol -28.45 0.84 http://comp.chem.umn.edu/mnsol/
hexanol -27.24 0.84 http://comp.chem.umn.edu/mnsol/
hexane -11.84 0.84 http://comp.chem.umn.edu/mnsol/
hexadecane -10.00 0.84 http://comp.chem.umn.edu/mnsol/
heptanol -28.03 0.84 http://comp.chem.umn.edu/mnsol/
diethylether -26.19 0.84 http://comp.chem.umn.edu/mnsol/
cyclohexanone -26.90 0.84 http://comp.chem.umn.edu/mnsol/
cyclohexane -7.24 0.84 http://comp.chem.umn.edu/mnsol/
chloroform -19.83 0.84 http://comp.chem.umn.edu/mnsol/
butanone -28.79 0.84 http://comp.chem.umn.edu/mnsol/
butanol -28.49 0.84 http://comp.chem.umn.edu/mnsol/
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Calculated Solvation Free Energy

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Solvation Free Energy Data

Status Completed
TI Solvent ATB3.0 hexane
Result -11.9 +/- 1.0 kJ.mol-1
Experimental Solvent hexane
Experimental Value -11.8 +/- 0.8 kJ.mol-1
ATB Version 3.0
Completion Date 2018-10-12

Solvation Free Energy Plot

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Calculated Solvation Free Energy

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Solvation Free Energy Data

Status Completed
TI Solvent SPC water
Result -28.0 +/- 0.4 kJ.mol-1
Experimental Solvent water
Experimental Value -28.1 +/- NA kJ.mol-1
ATB Version 3.0
Completion Date 2018-10-12

Solvation Free Energy Plot

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Calculated Solvation Free Energy

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