3-(4-Bromophenyl)-N-(5-isoquinolinyl)acrylamide | C18H13BrN2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)9JHE
FormulaC18H13BrN2O
IUPAC InChI Key
HEWSYCQXZBBREJ-RMKNXTFCSA-N
IUPAC InChI
InChI=1S/C18H13BrN2O/c19-15-7-4-13(5-8-15)6-9-18(22)21-17-3-1-2-14-12-20-11-10-16(14)17/h1-12H,(H,21,22)/b9-6+
IUPAC Name
Common Name3-(4-Bromophenyl)-N-(5-isoquinolinyl)acrylamide
Canonical SMILES (Daylight)
O=C(Nc1cccc2=[CH]=[N]=CC=c12)/C=C/c1ccc(cc1)Br
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335240
ChemSpider ID24808443
ChEMBL ID 1967719
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 Time2 days, 6:58:02 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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