C16H16INO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)661F
FormulaC16H16INO2
IUPAC InChI Key
XRPVRNLTTMYYDS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H16INO2/c17-14-6-10(9-19)5-12-7-15(20-16(12)14)13-8-18-3-1-11(13)2-4-18/h5-8,11,19H,1-4,9H2
IUPAC Name
[2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-7-iodo-1-benzofuran-5-yl]methanol
Common Name
Canonical SMILES (Daylight)
OCc1cc2cc(oc2c(c1)I)C1=CN2CC[C@H]1CC2
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID354414
ChEMBL ID 325553
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 Time15:10:19 (hh:mm:ss)

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