C22H24BNO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)BQLN
FormulaC22H24BNO3
IUPAC InChI Key
LEGXNTWJUWUBCQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H25BNO3/c1-21(2)22(3,4)27-23(26-21)19-14-16(25-5)10-11-18(19)20-17-9-7-6-8-15(17)12-13-24-20/h6-11,13-14H,12H2,1-5H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)C1=[N]=CCc2c1cccc2
Number of atoms51
Net Charge0
Forcefieldmultiple
Molecule ID714712
Tautomer Group IDNone
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 Time0:08:11 (hh:mm:ss)

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

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