C14H22N4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PKRG
FormulaC14H22N4O3
IUPAC InChI Key
BNEBZGDPOUTKHH-XNTDXEJSSA-N
IUPAC InChI
InChI=1S/C14H23N4O3/c1-5-8-18-13(20)11(12(19)16-14(18)21)10(2)15-7-6-9-17(3)4/h5,11,15H,1,6-9H2,2-4H3,(H,16,19,21)/b15-10+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=CCN1C(=O)NC(=O)[C@@H](C1=O)/C(=[NH]/CCCN(C)C)/C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734441
ChEMBL ID 1705605
Visibility Public
Molecule Tags

Format

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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 Time1:28:04 (hh:mm:ss)

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