C16H22ClN5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1XC8
FormulaC16H22ClN5
IUPAC InChI Key
UVHNYVIQNCIQAV-PHIMTYICSA-N
IUPAC InChI
InChI=1S/C16H22ClN5/c1-10-8-22(9-11(2)21(10)4)16-19-14-6-5-12(17)7-13(14)15(18-3)20-16/h5-7,10-11,18H,8-9H2,1-4H3/t10-,11+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC1=[N]=[C](=[N]=[C]2=CC=C(C=C12)Cl)N1C[C@H](C)N([C@@H](C1)C)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1781262
ChEMBL ID 461731
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time3:43:57 (hh:mm:ss)

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