C17H24O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L2OZ
FormulaC17H24O2
IUPAC InChI Key
ZJEIKKWTVCQWMY-YWALDVPYSA-N
IUPAC InChI
InChI=1S/C17H28O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9,13,15H2,1H3/b14-10-/t16-,17+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCC/C=C\[C@@H](CC#CC[C@@H](C=C)O)O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1249945
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.
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Data

Current Processing StateCompleted
Total Processing Time2:40:31 (hh:mm:ss)

Other conformers for this molecule (1-13 of 13)

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 (13)RMSD Matrix (13)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1) > 		Compare 
1249945 C17H24O2 - 43 0 ATB 0.000 Compare with
717927 C17H24O2 - 43 0 ATB 2.989 Compare with
714922 C17H24O2 - 43 0 ATB 5.871 Compare with
717249 C17H24O2 - 43 0 ATB 8.485 Compare with
716954 C17H24O2 - 43 0 ATB 11.392 Compare with
717702 C17H24O2 - 43 0 ATB 11.842 Compare with
714921 C17H24O2 - 43 0 ATB 11.907 Compare with
717900 C17H24O2 - 43 0 ATB 13.456 Compare with
715239 C17H24O2 - 43 0 ATB 14.993 Compare with
715252 C17H24O2 - 43 0 ATB 19.529 Compare with
715249 C17H24O2 - 43 0 ATB 20.549 Compare with
716950 C17H24O2 - 43 0 ATB 22.746 Compare with
717538 C17H24O2 - 43 0 ATB 24.979 Compare with
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Similar compounds (1-12 of 12)

Molid > Formula  Iupac  Atoms  Charge  Curation 
714921 C17H24O2 - 43 0 ATB
714922 C17H24O2 - 43 0 ATB
715239 C17H24O2 - 43 0 ATB
715249 C17H24O2 - 43 0 ATB
715252 C17H24O2 - 43 0 ATB
716950 C17H24O2 - 43 0 ATB
716954 C17H24O2 - 43 0 ATB
717249 C17H24O2 - 43 0 ATB
717538 C17H24O2 - 43 0 ATB
717702 C17H24O2 - 43 0 ATB
717900 C17H24O2 - 43 0 ATB
717927 C17H24O2 - 43 0 ATB
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Conditions of Use

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Solvent > Experimental Value
(kJ.mol-1)  		Experimental Uncertainty
(kJ.mol-1)  		Doi 
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Calculated Solvation Free Energy

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