C26H14B2O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)T95I
FormulaC26H14B2O8
IUPAC InChI Key
DVCFRWCWIWMPTF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C26H14B2O8/c1-5-15-6-2-10-18-25(15)17(9-1)29-27(30-18)33-21-13-23-24(14-22(21)34-27)36-28(35-23)31-19-11-3-7-16-8-4-12-20(32-28)26(16)19/h1-14H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1cc2O[B]3(Oc4c(O3)cc3c(c4)O[B]4(O3)Oc3cccc5c3c(O4)ccc5)Oc3c2c(c1)ccc3
Number of atoms50
Net Charge0
Forcefieldmultiple
Molecule ID714706
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 Time5:58:09 (hh:mm:ss)

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