C28H28N6O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KLNZ
FormulaC28H28N6O6
IUPAC InChI Key
QBYKXHFRSRKDKQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C28H28N6O6/c1-29-23(35)15-8-16(24(36)30-2)11-19(10-15)27(39)33-21-6-5-7-22(14-21)34-28(40)20-12-17(25(37)31-3)9-18(13-20)26(38)32-4/h5-14H,1-4H3,(H,29,35)(H,30,36)(H,31,37)(H,32,38)(H,33,39)(H,34,40)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)c1cc(cc(c1)C(=O)NC)C(=O)Nc1cccc(c1)NC(=O)c1cc(cc(c1)C(=O)NC)C(=O)NC
Number of atoms68
Net Charge0
Forcefieldmultiple
Molecule ID719590
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time0:08:12 (hh:mm:ss)

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