C19H25ClN6O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)P01
FormulaC19H25ClN6O
IUPAC InChI Key
QOXBNKOEAGBFPT-HNNXBMFYSA-N
IUPAC InChI
InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,22-23,27H,9H2,1-4H3/t15-/m0/s1
IUPAC Name
(2R)-2-[[6-[(3-chlorophenyl)amino]-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol
Common Name
Canonical SMILES (Daylight)
OC[C@@H](C(C)C)N[C]1=[N]=C(Nc2cccc(c2)Cl)C2=[N]=CN(C2=[N]=1)C(C)C
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID11786
PDB hetId P01
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 Time0:19:39 (hh:mm:ss)

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