C18H15BrO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)271L
FormulaC18H15BrO2
IUPAC InChI Key
ZHOQTMYSBFYMPC-GXDHUFHOSA-N
IUPAC InChI
InChI=1S/C18H15BrO2/c1-21-15-8-9-16-12(11-15)6-7-14(18(16)20)10-13-4-2-3-5-17(13)19/h2-5,8-11H,6-7H2,1H3/b14-10+
IUPAC Name
(2E)-2-[(2-bromophenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one 2-[(2-bromophenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
Common Name
Canonical SMILES (Daylight)
COc1ccc2c(c1)CC/C(=C\c1ccccc1Br)/C2=O
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID358300
ChEMBL ID 363682
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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Topology History

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 Time1 day, 14:26:11 (hh:mm:ss)

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