(1S,2S)-1-(6-Chloro-9H-purin-9-yl)-2-indanol | C14H11ClN4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9DF9
FormulaC14H11ClN4O
IUPAC InChI Key
MIRNCOXGIKAWKN-JQWIXIFHSA-N
IUPAC InChI
InChI=1S/C14H11ClN4O/c15-13-11-14(17-6-16-13)19(7-18-11)12-9-4-2-1-3-8(9)5-10(12)20/h1-4,6-7,10,12,20H,5H2/t10-,12-/m0/s1
IUPAC Name
Common Name(1S,2S)-1-(6-Chloro-9H-purin-9-yl)-2-indanol
Canonical SMILES (Daylight)
O[C@H]1Cc2c([C@@H]1N1C=[N]=[C]3=[C](=[N]=[CH]=[N]=C13)Cl)cccc2
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID192566
ChemSpider ID28649527
ChEMBL ID 2147344
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
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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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