Heptanal | C7H14O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1EWY
FormulaC7H14O
IUPAC InChI Key
FXHGMKSSBGDXIY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
IUPAC Name
Heptanal
Common NameHeptanal
Canonical SMILES (Daylight)
CCCCCCC=O
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID30426
ChemSpider ID7838
ChEMBL ID 18104
Clinial Phase (ChEMBL) 4
Visibility Public
Molecule Tags aldehyde alkane ATB3.0 validation Boulanger et al. Dodda et al. Gerber Mobley 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 Time6:40:30 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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Solvation Free Energy Data

Status Completed
TI Solvent SPC water
Result -7.7 +/- 1.4 kJ.mol-1
Experimental Solvent water
Experimental Value -11.2 +/- 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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