C22H28N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AKZA
FormulaC22H28N4O4
IUPAC InChI Key
JEGVAEOLILQASQ-CKFHNAJUSA-N
IUPAC InChI
InChI=1S/C22H28N4O4/c1-13(20(28)23-4)25-22(30)19(26-21(29)14(2)24-15(3)27)12-17-10-7-9-16-8-5-6-11-18(16)17/h5-11,13-14,19H,12H2,1-4H3,(H,23,28)(H,24,27)(H,25,30)(H,26,29)/t13-,14-,19+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](Cc1cccc2c1cccc2)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID1210791
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4 days, 0:13:38 (hh:mm:ss)

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