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

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Molecule Information


Molecule Type	heteromolecule
Residue Name (RNME)	1EWY
Formula	C₇H₁₄O
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 Name	Heptanal
Canonical SMILES (Daylight)	CCCCCCC=O
Number of atoms	22
Net Charge	0
Forcefield	multiple
Molecule ID	30426
ChemSpider ID	7838
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 State	Completed
Total Processing Time	6:40:30 (hh:mm:ss)

Other conformers for this molecule (1-12 of 12)

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 (12)RMSD Matrix (12)

Molid	Formula	Iupac	Common Name	Chembl Id	Clinical Phase	Atoms	Curation	Visibility	Δ Qm Optimized Energy (kJ.mol^-1) >	Compare
30426	C₇H₁₄O	Heptanal	Heptanal	18104	4	22	ATB	Public	0.000	Compare with
902508	C₇H₁₄O	Heptanal	Heptanal	18104	4	22	ATB	Public	3.519	Compare with
928	C₇H₁₄O	Heptanal	Heptanal	18104	4	22	ATB	Public	3.775	Compare with
915765	C₇H₁₄O	Heptanal	Heptanal	18104	4	22	ATB	Public	3.815	Compare with
915762	C₇H₁₄O	Heptanal	Heptanal	18104	4	22	ATB	Public	7.484	Compare with
915767	C₇H₁₄O	Heptanal	Heptanal	18104	4	22	ATB	Public	11.386	Compare with
915769	C₇H₁₄O	Heptanal	Heptanal	18104	4	22	ATB	Public	12.566	Compare with
915757	C₇H₁₄O	Heptanal	Heptanal	18104	4	22	ATB	Public	18.619	Compare with
915763	C₇H₁₄O	Heptanal	Heptanal	18104	4	22	ATB	Public	18.691	Compare with
915766	C₇H₁₄O	Heptanal	Heptanal	18104	4	22	ATB	Public	19.803	Compare with
915758	C₇H₁₄O	Heptanal	Heptanal	18104	4	22	ATB	Public	20.574	Compare with
915760	C₇H₁₄O	Heptanal	Heptanal	18104	4	22	ATB	Public	23.309	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.

Net Charge: -1 (Count: 1)

Molid	Formula	Iupac	Common Name	Chembl Id	Clinical Phase	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)

Net Charge: 0 (Current Molecule Charge) (Count: 3)

The current molecule is the lowest energy tautomer/stereoisomer.

Molid	Formula	Iupac	Common Name	Chembl Id	Clinical Phase	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 (1-12 of 12)

Molid >	Formula	Iupac	Common Name	Chembl Id	Clinical Phase	Atoms	Charge	Curation	Visibility
928	C₇H₁₄O	Heptanal	Heptanal	18104	4	22	0	ATB	Public
576264	C₇H₁₃O	Heptanal	-			21	-1	ATB	Public
902508	C₇H₁₄O	Heptanal	Heptanal	18104	4	22	0	ATB	Public
915757	C₇H₁₄O	Heptanal	Heptanal	18104	4	22	0	ATB	Public
915758	C₇H₁₄O	Heptanal	Heptanal	18104	4	22	0	ATB	Public
915760	C₇H₁₄O	Heptanal	Heptanal	18104	4	22	0	ATB	Public
915762	C₇H₁₄O	Heptanal	Heptanal	18104	4	22	0	ATB	Public
915763	C₇H₁₄O	Heptanal	Heptanal	18104	4	22	0	ATB	Public
915765	C₇H₁₄O	Heptanal	Heptanal	18104	4	22	0	ATB	Public
915766	C₇H₁₄O	Heptanal	Heptanal	18104	4	22	0	ATB	Public
915767	C₇H₁₄O	Heptanal	Heptanal	18104	4	22	0	ATB	Public
915769	C₇H₁₄O	Heptanal	Heptanal	18104	4	22	0	ATB	Public

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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 (1-2 of 2)

Solvent >	Experimental Value (kJ.mol^-1)	Experimental Uncertainty (kJ.mol^-1)	Doi
water	-11.17	2.51	doi:10.1021/ct050097l
water	-11.18	None	doi:10.1007/bf00646936

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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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Automated Topology Builder (ATB) and Repository
Version 3.0

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

Visualize with JSmol

Molecule Information

Format

Molecular Dynamics (MD) Files

X-Ray - Docking Files

NMR Parameters

¹H NMR Spectrum

Fragment-Based Charges

Topology History