(2R)-2-[4-(1-Cyclohexen-1-yl)phenyl]propanoicacid | C15H18O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)V5J9
FormulaC15H18O2
IUPAC InChI Key
CVBPQTZKZQWEFX-LLVKDONJSA-N
IUPAC InChI
InChI=1S/C15H18O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h5,7-11H,2-4,6H2,1H3,(H,16,17)/t11-/m1/s1
IUPAC Name
Common Name(2R)-2-[4-(1-Cyclohexen-1-yl)phenyl]propanoicacid
Canonical SMILES (Daylight)
OC(=O)[C@@H](c1ccc(cc1)C1=CCCCC1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID338047
ChemSpider ID34987950
ChEMBL ID 2104691
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 Time22:25:40 (hh:mm:ss)

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Calculated Solvation Free Energy

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