C14H11BrClN5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OKPZ
FormulaC14H11BrClN5O
IUPAC InChI Key
LTUMNPLNUFRYJI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H12BrClN5O/c15-13-18-10-11(19-13)21(7-8-1-3-9(16)4-2-8)14-17-5-6-20(14)12(10)22/h1-4,10,18H,5-7H2
IUPAC Name
2-bromo-4-[(4-chlorophenyl)methyl]-6,7-dihydro-1H-imidazo[1,2-a]purin-9-one
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)CN1C2=NCCN2C(=O)C2=[C]1=[N]=C(N2)Br
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID228814
ChEMBL ID 277768
Visibility Public
Molecule Tags

Format

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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 Time1 day, 18:52:11 (hh:mm:ss)

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