C13H12BrClN6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NTCS
FormulaC13H12BrClN6
IUPAC InChI Key
DTWSSRNFUROWNQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H13BrClN6/c1-6-3-17-8(7(2)9(6)14)4-21-5-18-10-11(15)19-13(16)20-12(10)21/h3,5-6H,4,16H2,1-2H3
IUPAC Name
9-[(4-bromo-3,5-dimethylpyridin-2-yl)methyl]-6-chloropurin-2-amine
Common Name
Canonical SMILES (Daylight)
CC1=[CH]=[N]=C(C(=C1Br)C)CN1C=[N]=[C]2=[C](=[N]=[C](=[N]=C12)N)Cl
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID236076
ChEMBL ID 229943
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 Time34 days, 22:59:59 (hh:mm:ss)

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