C14H12O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)A17G
FormulaC14H12O2
IUPAC InChI Key
NYKAQHFRPTYCKO-NSCUHMNNSA-N
IUPAC InChI
InChI=1S/C14H12O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-14(15)16-13/h2-3,9,11-12H,8,10H2,1H3/b3-2+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C/C=C/C#CC#CCCc1cccc(=O)o1
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID613207
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 Time6:03:03 (hh:mm:ss)

Other conformers for this molecule (1-17 of 17)

Compare All Topologies (18)RMSD Matrix (18)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
571176 C14H12O2 - 28 0 ATB 3.856 Compare with
571178 C14H12O2 - 28 0 ATB 3.910 Compare with
571184 C14H12O2 - 28 0 ATB 0.604 Compare with
612599 C14H12O2 - 28 0 ATB 0.869 Compare with
613210 C14H12O2 - 28 0 ATB 4.508 Compare with
613524 C14H12O2 - 28 0 ATB -0.378 Compare with
571171 C14H12O2 - 28 0 ATB 4.186 Compare with
571173 C14H12O2 - 28 0 ATB 3.893 Compare with
571175 C14H12O2 - 28 0 ATB 4.275 Compare with
571177 C14H12O2 - 28 0 ATB 3.895 Compare with
571179 C14H12O2 - 28 0 ATB 3.920 Compare with
612595 C14H12O2 - 28 0 ATB 5.244 Compare with
612600 C14H12O2 - 28 0 ATB 0.487 Compare with
613214 C14H12O2 - 28 0 ATB 7.430 Compare with
571170 C14H12O2 - 28 0 ATB 3.892 Compare with
571172 C14H12O2 - 28 0 ATB 3.871 Compare with
571174 C14H12O2 - 28 0 ATB 3.981 Compare with
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Similar compounds (1-17 of 17)

Molid  Formula  Iupac  Atoms  Charge  Curation 
612595 C14H12O2 - 28 0 ATB
571179 C14H12O2 - 28 0 ATB
571177 C14H12O2 - 28 0 ATB
571175 C14H12O2 - 28 0 ATB
571173 C14H12O2 - 28 0 ATB
571171 C14H12O2 - 28 0 ATB
613524 C14H12O2 - 28 0 ATB
613210 C14H12O2 - 28 0 ATB
612599 C14H12O2 - 28 0 ATB
571184 C14H12O2 - 28 0 ATB
571178 C14H12O2 - 28 0 ATB
571176 C14H12O2 - 28 0 ATB
571174 C14H12O2 - 28 0 ATB
571172 C14H12O2 - 28 0 ATB
571170 C14H12O2 - 28 0 ATB
613214 C14H12O2 - 28 0 ATB
612600 C14H12O2 - 28 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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