C21H17BrN2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QSMZ
FormulaC21H17BrN2O
IUPAC InChI Key
BVHHUVPYPHZAII-QGZVFWFLSA-N
IUPAC InChI
InChI=1S/C21H17BrN2O/c1-21(2)17(22)11-14-19-18(23-15-9-5-6-10-16(15)24-19)12-7-3-4-8-13(12)20(14)25-21/h3-10,17H,11H2,1-2H3/t17-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Br[C@@H]1Cc2c3=[N]=c4ccccc4=[N]=c3c3c(c2OC1(C)C)cccc3
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID458890
ChEMBL ID 15160
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 Time17:57:11 (hh:mm:ss)

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