C19H17BrO5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4F5R
FormulaC19H17BrO5S
IUPAC InChI Key
FHDBLUDETASJBE-SNAWJCMRSA-N
IUPAC InChI
InChI=1S/C19H17BrO5S/c1-22-15-9-16-18(26-10-25-16)8-12(15)14(21)5-4-11-6-13(20)19(24-3)17(7-11)23-2/h4-9H,10H2,1-3H3/b5-4+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc2OCSc2cc1C(=O)/C=C/c1cc(Br)c(c(c1)OC)OC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755078
ChEMBL ID 3355838
Visibility Public
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Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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 Time4:48:03 (hh:mm:ss)

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