EY056ZZ9MG | C17H16O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)G1JG
FormulaC17H16O2
IUPAC InChI Key
MJQVZIANGRDJBT-VAWYXSNFSA-N
IUPAC InChI
InChI=1S/C17H16O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+
IUPAC Name
2-phenylethyl 3-phenylprop-2-enoate 2-phenylethyl (E)-3-phenylprop-2-enoate
Common NameEY056ZZ9MG
Canonical SMILES (Daylight)
O=C(OCCc1ccccc1)/C=C/c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID342296
ChemSpider ID4520510
ChEMBL ID 493921
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 1:10:43 (hh:mm:ss)

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Calculated Solvation Free Energy

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