C15H21N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)H8M8
FormulaC15H21N5O
IUPAC InChI Key
JIECMCINEHLOLI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H21N5O/c1-2-3-4-8-20-14-11(10-18-20)13(16)12(9-17-14)15(21)19-6-5-7-19/h9-10H,2-8,16H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCn1ncc2=C(C(=[CH]=[N]=c12)C(=O)N1CCC1)N
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1401943
ChEMBL ID 442753
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 Time1:38:22 (hh:mm:ss)

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