C17H16O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)3ARN
FormulaC17H16O3
IUPAC InChI Key
LSHZPTCZLWATBZ-CSKARUKUSA-N
IUPAC InChI
InChI=1S/C17H16O3/c1-19-16-11-9-13(12-17(16)20-2)8-10-15(18)14-6-4-3-5-7-14/h3-12H,1-2H3/b10-8+
IUPAC Name
(E)-3-(3,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one 3-(3,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one
Common Name
Canonical SMILES (Daylight)
COc1cc(/C=C/C(=O)c2ccccc2)ccc1OC
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID350820
ChEMBL ID 33943
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 Time1 day, 22:56:06 (hh:mm:ss)

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Calculated Solvation Free Energy

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