Propionaldehyde | C3H6O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)B19I
FormulaC3H6O
IUPAC InChI Key
NBBJYMSMWIIQGU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
IUPAC Name
propanal
Common NamePropionaldehyde
Canonical SMILES (Daylight)
CCC=O
Number of atoms10
Net Charge0
Forcefieldmultiple
Molecule ID27717
ChemSpider ID512
ChEMBL ID 275626
Clinial Phase (ChEMBL) 4
Visibility Public
Molecule Tags aldehyde alkane ATB3.0 validation Boulanger et al. 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 Time3 days, 17:18:11 (hh:mm:ss)

Other conformers for this molecule (1-11 of 11)

The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 2 kJ.mol-1 of the minimum energy.

Compare All Topologies (11)RMSD Matrix (11)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1) >
Compare 
27717 C3H6O propanal 10 0 ATB 0.000 Compare with
323997 C3H6O propanal 10 0 ATB 0.013 Compare with
323995 C3H6O propanal 10 0 ATB 0.013 Compare with
323996 C3H6O propanal 10 0 ATB 0.013 Compare with
323999 C3H6O propanal 10 0 ATB 0.013 Compare with
323998 C3H6O propanal 10 0 ATB 0.013 Compare with
23392 C3H6O propanal 10 0 ATB 4.308 Compare with
1156678 C3H6O propanal 10 0 ATB 4.446 Compare with
902401 C3H6O propanal 10 0 ATB 4.463 Compare with
923 C3H6O propanal 10 0 ATB 4.508 Compare with
902286 C3H6O propanal 10 0 ATB 4.767 Compare with
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Tautomers/Stereoisomers of this Compound

The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 50 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 50 kJ.mol-1 of the minimum energy.

Molid  Formula  Iupac  Atoms  Charge  Δ Qm Energy (PCM) (kJ.mol-1) > Qm Energy (Vacuum) (kJ.mol-1 Qm Energy (PCM) (kJ.mol-1 Energy Difference (Pcm - Vacuum) (kJ.mol-1

The current molecule is the lowest energy tautomer/stereoisomer.

Molid  Formula  Iupac  Atoms  Charge  Δ Qm Energy (PCM) (kJ.mol-1) > Qm Energy (Vacuum) (kJ.mol-1 Qm Energy (PCM) (kJ.mol-1 Energy Difference (Pcm - Vacuum) (kJ.mol-1

***All QM calculations performed using b3lyp/6-31g(d) DFT method. Solvent calculations performed using implicit PCM model.

Similar compounds (1-11 of 11)

Molid  Formula  Iupac  Atoms  Charge > Curation 
578577 C3H5O propanal 9 -1 ATB
323995 C3H6O propanal 10 0 ATB
323996 C3H6O propanal 10 0 ATB
323997 C3H6O propanal 10 0 ATB
323998 C3H6O propanal 10 0 ATB
323999 C3H6O propanal 10 0 ATB
902286 C3H6O propanal 10 0 ATB
902401 C3H6O propanal 10 0 ATB
1156678 C3H6O propanal 10 0 ATB
923 C3H6O propanal 10 0 ATB
23392 C3H6O propanal 10 0 ATB
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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 (1-5 of 5)

Calculated Solvation Free Energy

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Solvation Free Energy Data

Status Completed
TI Solvent SPC water
Result -9.0 +/- 0.4 kJ.mol-1
Experimental Solvent water
Experimental Value -14.4 +/- 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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Solvation Free Energy Data

Status Completed
TI Solvent ATB3.0 hexane
Result -10.6 +/- 1.2 kJ.mol-1
Experimental Solvent None
Experimental Value NA +/- 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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