C16H20N6O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0T79
FormulaC16H20N6O
IUPAC InChI Key
GJDSZKHMNIBBQK-LBPRGKRZSA-N
IUPAC InChI
InChI=1S/C16H20N6O/c1-11-13(10-21(2)20-11)15-16(18-8-12-4-3-7-23-12)22-6-5-17-9-14(22)19-15/h5-6,9-10,12,18H,3-4,7-8H2,1-2H3/t12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cn1nc(c(c1)[C]1=[N]=C2N(C=1NC[C@@H]1CCCO1)C=[CH]=[N]=C2)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713747
ChEMBL ID 602021
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 Time1:46:01 (hh:mm:ss)

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