2-[(Z)-2-(2-Chlorophenyl)vinyl]-2-phenyl-1,3-dioxolane | C17H15ClO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Z86U
FormulaC17H15ClO2
IUPAC InChI Key
GWTDYTWDOROIAI-KHPPLWFESA-N
IUPAC InChI
InChI=1S/C17H15ClO2/c18-16-9-5-4-6-14(16)10-11-17(19-12-13-20-17)15-7-2-1-3-8-15/h1-11H,12-13H2/b11-10-
IUPAC Name
Common Name2-[(Z)-2-(2-Chlorophenyl)vinyl]-2-phenyl-1,3-dioxolane
Canonical SMILES (Daylight)
Clc1ccccc1/C=C\C1(OCCO1)c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335320
ChemSpider ID28495533
ChEMBL ID 1970087
Visibility Public
Molecule Tags

Force Field Parameters

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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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) 1000 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 Time1 day, 7:41:55 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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