C18H19BrN2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)PK4S
FormulaC18H19BrN2O2
IUPAC InChI Key
CUCQKUSJTKXSDZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19BrN2O2/c1-23-17-9-4-13(19)12-16(17)18(22)20-14-5-7-15(8-6-14)21-10-2-3-11-21/h4-9,12H,2-3,10-11H2,1H3,(H,20,22)
IUPAC Name
5-bromo-2-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1C(=O)Nc1ccc(cc1)N1CCCC1)Br
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572437
ChEMBL ID 1306260
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 Time2:59:17 (hh:mm:ss)

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Calculated Solvation Free Energy

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