C26H32B2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CJ6F
FormulaC26H32B2O4
IUPAC InChI Key
XZJOACCTLAJXJD-FGYAAKKASA-N
IUPAC InChI
InChI=1S/C26H32B2O4/c1-5-17-7-2-8-18(6-1)27(17)29-21-13-15-23-26-24(16-14-22(30-27)25(21)26)32-28(31-23)19-9-3-10-20(28)12-4-11-19/h13-20H,1-12H2/t17-,18+,19-,20+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1C[C@@H]2CCC[C@H](C1)[B@@]12Oc2ccc3c4c2c(O1)ccc4O[B@@]1(O3)[C@@H]2CCC[C@H]1CCC2
Number of atoms64
Net Charge0
Forcefieldmultiple
Molecule ID714687
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:06:06 (hh:mm:ss)

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

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