C14H14O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)LYMR
FormulaC14H14O2
IUPAC InChI Key
DCKDASLNEYKOHI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H14O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-14(15)16-13/h9,11-12H,2-3,8,10H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCC#CC#CCCc1cccc(=O)o1
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID613208
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

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

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 Time5:52:06 (hh:mm:ss)

Other conformers for this molecule (1-7 of 7)

Compare All Topologies (8)RMSD Matrix (8)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
571185 C14H14O2 - 30 0 ATB 3.837 Compare with
612598 C14H14O2 - 30 0 ATB -0.508 Compare with
613213 C14H14O2 - 30 0 ATB 4.040 Compare with
571180 C14H14O2 - 30 0 ATB -0.408 Compare with
612596 C14H14O2 - 30 0 ATB 4.006 Compare with
613211 C14H14O2 - 30 0 ATB 4.035 Compare with
613523 C14H14O2 - 30 0 ATB 0.450 Compare with
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Similar compounds (1-7 of 7)

Molid  Formula  Iupac  Atoms  Charge  Curation 
613213 C14H14O2 - 30 0 ATB
612598 C14H14O2 - 30 0 ATB
571185 C14H14O2 - 30 0 ATB
613523 C14H14O2 - 30 0 ATB
613211 C14H14O2 - 30 0 ATB
612596 C14H14O2 - 30 0 ATB
571180 C14H14O2 - 30 0 ATB
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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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