C16H15BrF3N5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)50YB
FormulaC16H15BrF3N5
IUPAC InChI Key
XOBHEUHPRJVTJY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H15BrF3N5/c1-9-4-6-10(7-5-9)8-25-13-11(21-15(25)17)12(24(2)3)22-14(23-13)16(18,19)20/h4-7H,8H2,1-3H3
IUPAC Name
8-bromo-N,N-dimethyl-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1)CN1C(=[N]=[C]2=[C]1=[N]=[C](=[N]=C2N(C)C)C(F)(F)F)Br
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1164145
ChEMBL ID 38787
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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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 Time2:38:04 (hh:mm:ss)

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