C28H28N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4IP1
FormulaC28H28N2O4
IUPAC InChI Key
HNWZVVKXIXNOFJ-YKQNXRHISA-N
IUPAC InChI
InChI=1S/C28H29N2O4/c1-18(20-11-8-12-21(15-20)26(31)19-9-4-3-5-10-19)27(32)30-25(28(33)34-2)16-22-17-29-24-14-7-6-13-23(22)24/h3-15,17-18,25-26,31H,16,29H2,1-2H3,(H,30,32)/t18-,25+,26-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)[C@H](CC1=C[NH2]c2c1cccc2)NC(=O)[C@@H](c1cccc(c1)[C@@H](c1ccccc1)[O-])C
Number of atoms62
Net Charge0
Forcefieldmultiple
Molecule ID458719
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 Time1:44:08 (hh:mm:ss)

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