C13H22N4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)O8ZY
FormulaC13H22N4O3
IUPAC InChI Key
KSLHKSDJLTXMJI-VHSXEESVSA-N
IUPAC InChI
InChI=1S/C13H22N4O3/c14-11(18)8-17-7-2-1-4-10(13(17)20)16-12(19)9-5-3-6-15-9/h9-10,15H,1-8H2,(H2,14,18)(H,16,19)/t9-,10+/m0/s1
IUPAC Name
(2S)-N-[(3R)-1-(2-amino-2-oxoethyl)-2-oxoazepan-3-yl]pyrrolidine-2-carboxamide
Common Name
Canonical SMILES (Daylight)
NC(=O)CN1CCCC[C@H](C1=O)NC(=O)[C@@H]1CCCN1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1401999
ChEMBL ID 86839
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 Time1:53:58 (hh:mm:ss)

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