C16H24N6O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)I0BB
FormulaC16H24N6O
IUPAC InChI Key
DPNSEWNJCDHAGK-CYBMUJFWSA-N
IUPAC InChI
InChI=1S/C16H24N6O/c1-4-15-19-16(23-20-15)13(3)22-7-5-21(6-8-22)11-14-10-17-12(2)9-18-14/h9-10,13H,4-8,11H2,1-3H3/t13-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C]1=NOC(=[N]=1)[C@H](N1CCN(CC1)C[C]1=[N]=CC(=[N]=[CH]=1)C)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2031193
ChEMBL ID 3458465
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time1:48:04 (hh:mm:ss)

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