ElaidicAcid | C18H34O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Y1EV
FormulaC18H34O2
IUPAC InChI Key
ZQPPMHVWECSIRJ-MDZDMXLPSA-N
IUPAC InChI
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+
IUPAC Name
(E)-octadec-9-enoic acid octadec-9-enoic acid
Common NameElaidicAcid
Canonical SMILES (Daylight)
CCCCCCCC/C=C/CCCCCCCC(=O)O
Number of atoms54
Net Charge0
Forcefieldmultiple
Molecule ID338053
ChemSpider ID553123
ChEMBL ID 460657
Visibility Public
Molecule Tags

Force Field Parameters

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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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) 1000 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 Time0:08:28 (hh:mm:ss)

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

Compare All Topologies (3)RMSD Matrix (3)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
23484 C18H34O2 (E)-octadec-9-enoic ... 54 0 ATB N/A Compare with
338136 C18H34O2 (E)-octadec-9-enoic ... 54 0 ATB N/A Compare with
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Similar compounds (1-5 of 5)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
33077 C18H33O2 - 53 -1 ATB
12236 C18H33O2 - 53 -1 ATB
30921 C18H33O2 - 53 -1 ATB
338136 C18H34O2 (E)-octadec-9-enoic ... 54 0 ATB
23484 C18H34O2 (E)-octadec-9-enoic ... 54 0 ATB
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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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