C29H31O13 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)89N1
FormulaC29H31O13
IUPAC InChI Key
WLLDGKFZVWYXIW-FUQNEUIBSA-N
IUPAC InChI
InChI=1S/C29H32O13/c1-37-20-11-16(5-8-18(20)30)6-9-25(33)42-26-19(31)14-29(36,28(34)35)15-23(26)41-24(32)10-7-17-12-21(38-2)27(40-4)22(13-17)39-3/h5-13,19,23,26,30-31,36H,14-15H2,1-4H3,(H,34,35)/b9-6-,10-7-/t19-,23-,26+,29-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(/C=C\C(=O)O[C@@H]2C[C@](O)(C[C@H]([C@@H]2OC(=O)/C=C\c2ccc(c(c2)OC)O)O)C(=[O-])O)cc(c1OC)OC
Number of atoms73
Net Charge-1
Forcefieldmultiple
Molecule ID763375
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 Time0:10:07 (hh:mm:ss)

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