C28H36N4O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LA5N
FormulaC28H36N4O6
IUPAC InChI Key
NLJDJBLPBJXYGV-BORXCVJSSA-N
IUPAC InChI
InChI=1S/C28H36N4O6/c1-17(2)13-23(27(35)37-5)29-25(33)19-9-7-11-21(15-19)31-32-22-12-8-10-20(16-22)26(34)30-24(14-18(3)4)28(36)38-6/h7-12,15-18,23-24H,13-14H2,1-6H3,(H,29,33)(H,30,34)/b32-31+/t23-,24-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)[C@@H](NC(=O)c1cccc(/N=N/c2cccc(c2)C(=O)N[C@H](C(=O)OC)CC(C)C)c1)CC(C)C
Number of atoms74
Net Charge0
Forcefieldmultiple
Molecule ID249687
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 Time0:04:17 (hh:mm:ss)

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