C16H24N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YEX7
FormulaC16H24N4O2
IUPAC InChI Key
AIUPJCVYLPGKMV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H24N4O2/c1-4-7-8-9-20-15-11(10-18-20)14(17)13(12(5-2)19-15)16(21)22-6-3/h10H,4-9,17H2,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCn1ncc2=C(C(=[C](=[N]=c12)CC)C(=O)OCC)N
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1907829
ChEMBL ID 87027
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 Time1:54:05 (hh:mm:ss)

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