N-(4-bromophenyl)-2-hydroxy-5-propanoylbenzamide | C16H14BrNO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)T47F
FormulaC16H14BrNO3
IUPAC InChI Key
YUXDCZHNHPFZBQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14BrNO3/c1-2-14(19)10-3-8-15(20)13(9-10)16(21)18-12-6-4-11(17)5-7-12/h3-9,20H,2H2,1H3,(H,18,21)
IUPAC Name
Common NameN-(4-bromophenyl)-2-hydroxy-5-propanoylbenzamide
Canonical SMILES (Daylight)
CCC(=O)c1cc(c(cc1)O)C(=O)Nc1ccc(cc1)Br
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID304180
ChemSpider ID23120046
ChEMBL ID 21897
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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, 17:15:28 (hh:mm:ss)

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Calculated Solvation Free Energy

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