C14H16ClN7O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LE2I
FormulaC14H16ClN7O3
IUPAC InChI Key
GMCDTCCLPVHDCL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H16ClN7O3/c1-19-11-10(13(24)20(2)14(19)25)22(7-17-11)5-4-16-8-6-18-21(3)12(23)9(8)15/h6-7,16H,4-5H2,1-3H3
IUPAC Name
7-[2-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione
Common Name
Canonical SMILES (Daylight)
CN1C(=O)N(C)[C]2=C(C1=O)N(CCNc1cnn(c(=O)c1Cl)C)C=[N]=2
Number of atoms41
Net Charge0
Forcefieldmultiple
Molecule ID1273252
ChEMBL ID 1985049
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 Time3:35:34 (hh:mm:ss)

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