2-(4-Bromophenyl)-1-(3,4-dimethoxyphenyl)ethanone | C16H15BrO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)YDBU
FormulaC16H15BrO3
IUPAC InChI Key
MXGKGYJSNIOYPZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H15BrO3/c1-19-15-8-5-12(10-16(15)20-2)14(18)9-11-3-6-13(17)7-4-11/h3-8,10H,9H2,1-2H3
IUPAC Name
2-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)ethanone
Common Name2-(4-Bromophenyl)-1-(3,4-dimethoxyphenyl)ethanone
Canonical SMILES (Daylight)
COc1cc(ccc1OC)C(=O)Cc1ccc(cc1)Br
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335597
ChemSpider ID318022
ChEMBL ID 1977679
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, 14:56:22 (hh:mm:ss)

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Calculated Solvation Free Energy

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