5-Bromo-N-(2-hydroxy-5-isopropylphenyl)nicotinamide | C15H15BrN2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UTHD
FormulaC15H15BrN2O2
IUPAC InChI Key
BFVINQGCHGPQAK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H16BrN2O2/c1-9(2)10-3-4-14(19)13(6-10)18-15(20)11-5-12(16)8-17-7-11/h3-9,11,19H,1-2H3,(H,18,20)
IUPAC Name
Common Name5-Bromo-N-(2-hydroxy-5-isopropylphenyl)nicotinamide
Canonical SMILES (Daylight)
CC(c1cc(NC(=O)[C@@H]2C=[N]=CC(=C2)Br)c(O)cc1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326192
ChemSpider ID2493148
ChEMBL ID 1489995
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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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, 7:38:41 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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