C28H26N2O9S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AUA7
FormulaC28H26N2O9S
IUPAC InChI Key
MGECAOGYFSMHHI-HXUWFJFHSA-N
IUPAC InChI
InChI=1S/C28H26N2O9S/c1-14(2)5-9-20(16-12-19(33)24-17(31)7-8-18(32)25(24)26(16)35)38-23(34)13-40-28-30-29-27(39-28)15-6-10-21(36-3)22(11-15)37-4/h5-8,10-12,20,31-32H,9,13H2,1-4H3/t20-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(ccc1OC)c1nnc(o1)SCC(=O)O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C
Number of atoms66
Net Charge0
Forcefieldmultiple
Molecule ID33525
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 Time0:13:13 (hh:mm:ss)

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