C31H30O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9XKL
FormulaC31H30O7
IUPAC InChI Key
SFIYEXDIBBOYMW-AREMUKBSSA-N
IUPAC InChI
InChI=1S/C31H30O7/c1-38-31-17-25(34)13-6-21(31)7-14-26(19-2-9-23(32)10-3-19)27-16-22(29(36)18-30(27)37)8-15-28(35)20-4-11-24(33)12-5-20/h2-6,9-13,16-18,26,32-34,36-37H,7-8,14-15H2,1H3/t26-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(O)ccc1CC[C@@H](c1cc(CCC(=O)c2ccc(cc2)O)c(cc1O)O)c1ccc(cc1)O
Number of atoms68
Net Charge0
Forcefieldmultiple
Molecule ID366994
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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 Time0:10:09 (hh:mm:ss)

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