C3H5O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)14Q1
FormulaC3H5O
IUPAC InChI Key
NBBJYMSMWIIQGU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
IUPAC Name
propanal
Common Name
Canonical SMILES (Daylight)
CCC=O
Number of atoms9
Net Charge-1
Forcefieldmultiple
Molecule ID578577
Visibility Public
Molecule Tags

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.

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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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.

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
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 
923 C3H6O propanal 10 0 ATB
23392 C3H6O propanal 10 0 ATB
27717 C3H6O propanal 10 0 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
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