C13H19N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JKRD
FormulaC13H19N3O2
IUPAC InChI Key
DOECPIYLTPSZTA-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C13H19N3O2/c1-3-14-12(16-10(2)17)13(18)15-9-11-7-5-4-6-8-11/h4-8,12,14H,3,9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN[C@@H](C(=O)NCc1ccccc1)NC(=O)C
Number of atoms37
Net Charge0
Forcefieldmultiple
Molecule ID404104
ChEMBL ID 81243
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time34 days, 22:59:59 (hh:mm:ss)

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