C16H24N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JCDW
FormulaC16H24N3O
IUPAC InChI Key
JIJAKFRFPYDIPX-CYBMUJFWSA-N
IUPAC InChI
InChI=1S/C16H24N3O/c1-3-4-6-9-13(2)17-12-15-18-16(19-20-15)14-10-7-5-8-11-14/h5,7-8,10-11,13H,3-4,6,9,12,17H2,1-2H3/t13-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC[C@H]([NH2]CC1=[N]=[C](=NO1)c1ccccc1)C
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1737544
ChEMBL ID 1859123
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time1:52:44 (hh:mm:ss)

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