C34H24B2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MUOM
FormulaC34H24B2O4
IUPAC InChI Key
WFHWTKNQUROCFZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C34H24B2O4/c1-5-13-25(14-6-1)35(26-15-7-2-8-16-26)37-29-21-23-31-34-32(24-22-30(38-35)33(29)34)40-36(39-31,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-24H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1ccc(cc1)[B]1(Oc2ccc3c4c2c(O1)ccc4O[B](O3)(c1ccccc1)c1ccccc1)c1ccccc1
Number of atoms64
Net Charge0
Forcefieldmultiple
Molecule ID714618
Tautomer Group IDNone
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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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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:09:28 (hh:mm:ss)

Other conformers for this molecule (1-2 of 2)

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