Myristicacid | C14H28O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)H1MP
FormulaC14H28O2
IUPAC InChI Key
TUNFSRHWOTWDNC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)
IUPAC Name
Tetradecanoic acid
Common NameMyristicacid
Canonical SMILES (Daylight)
CCCCCCCCCCCCCC(=O)O
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID606865
ChemSpider ID10539
ChEMBL ID 111077
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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1:29:45 (hh:mm:ss)

Other conformers for this molecule (1-9 of 9)

Compare All Topologies (10)RMSD Matrix (10)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
14733 C14H28O2 Tetradecanoic acid 44 0 ATB 9.658 Compare with
33209 C14H28O2 Tetradecanoic acid 44 0 ATB -2.459 Compare with
347486 C14H28O2 Tetradecanoic acid 44 0 ATB 45.035 Compare with
364966 C14H28O2 Tetradecanoic acid 44 0 ATB 29.369 Compare with
606867 C14H28O2 Tetradecanoic acid 44 0 ATB -0.000 Compare with
19779 C14H28O2 Tetradecanoic acid 44 0 ATB -2.476 Compare with
346993 C14H28O2 Tetradecanoic acid 44 0 ATB 41.638 Compare with
359472 C14H28O2 Tetradecanoic acid 44 0 ATB 0.090 Compare with
606866 C14H28O2 Tetradecanoic acid 44 0 ATB 0.000 Compare with
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Similar compounds (1-13 of 13)

Molid  Formula  Iupac  Atoms  Charge  Curation 
33209 C14H28O2 Tetradecanoic acid 44 0 ATB
14733 C14H28O2 Tetradecanoic acid 44 0 ATB
5827 C14H27O2 Tetradecanoic acid 43 -1 ATB
606866 C14H28O2 Tetradecanoic acid 44 0 ATB
364966 C14H28O2 Tetradecanoic acid 44 0 ATB
347486 C14H28O2 Tetradecanoic acid 44 0 ATB
19779 C14H28O2 Tetradecanoic acid 44 0 ATB
9166 C14H27O2 Tetradecanoic acid 43 -1 ATB
606867 C14H28O2 Tetradecanoic acid 44 0 ATB
594773 C14H27O2 Tetradecanoic acid 43 -1 ATB
359472 C14H28O2 Tetradecanoic acid 44 0 ATB
346993 C14H28O2 Tetradecanoic acid 44 0 ATB
278955 C14H28O2 Tetradecanoic acid 44 -1 Error
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ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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