C22H28B2Cl2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6O9F
FormulaC22H28B2Cl2O4
IUPAC InChI Key
TYHWOQHCFSNRIR-GEEKYZPCSA-N
IUPAC InChI
InChI=1S/C22H28B2Cl2O4/c25-17-19-20(28-23(27-19)13-5-1-6-14(23)8-2-7-13)18(26)22-21(17)29-24(30-22)15-9-3-10-16(24)12-4-11-15/h13-16H,1-12H2/t13-,14+,15-,16+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1c2O[B@]3(Oc2c(c2c1O[B@]1(O2)[C@@H]2CCC[C@H]1CCC2)Cl)[C@@H]1CCC[C@H]3CCC1
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID714616
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 Time0:08:07 (hh:mm:ss)

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