Propionicacid | C3H6O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)_I0K
FormulaC3H6O2
IUPAC InChI Key
XBDQKXXYIPTUBI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
IUPAC Name
Propanoic acid
Common NamePropionicacid
Canonical SMILES (Daylight)
CCC(=O)O
Number of atoms11
Net Charge0
Forcefieldmultiple
Molecule ID20
Tautomer Group ID747
ChemSpider ID1005
ChEMBL ID 14021
PDB hetId PPI
Visibility Public
Molecule Tags alkane 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) 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 Time10 days, 14:24:57 (hh:mm:ss)

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

Similar compounds (1-10 of 10)

Molid  Formula  Iupac  Atoms  Charge  Curation 
578739 C3H4O2 Propanoic acid 9 -2 ATB
28397 C3H5O2 - 10 -1 ATB
460455 C3H5O2 Propanoic acid 10 -1 ATB
305619 C3H6O2 Propanoic acid 11 0 ATB
285128 C3H6O2 Propanoic acid 11 0 ATB
9960 C3H5O2 - 10 -1 ATB
460382 C3H4O2 Propanoic acid 9 -1 Error
363765 C3H5O2 Propanoic acid 10 0 Error
302684 C3H5O2 Propanoic acid 10 0 Error
363967 C3H5O2 Propanoic acid 10 0 Error
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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 (1-14 of 14)

Calculated Solvation Free Energy

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Solvation Free Energy Data

Status Completed
TI Solvent ATB3.0 hexane
Result -14.5 +/- 1.3 kJ.mol-1
Experimental Solvent hexane
Experimental Value -12.5 +/- 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 -24.9 +/- 0.5 kJ.mol-1
Experimental Solvent water
Experimental Value -27.1 +/- 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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Column Lengths: [4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4] Column Lengths: [4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4] Column Lengths: [4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4] Column Lengths: [4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4] Column Lengths: [4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4] Column Lengths: [4, 4, 4, 4] Column Lengths: [3, 3, 3, 3] Column Lengths: [3, 3, 3]