(1R)-1-(4-Methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline | C16H17NO | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)49SY
FormulaC16H17NO
IUPAC InChI Key
FSFZUYODRIULLG-MRXNPFEDSA-N
IUPAC InChI
InChI=1S/C16H17NO/c1-18-14-8-6-13(7-9-14)16-15-5-3-2-4-12(15)10-11-17-16/h2-9,16-17H,10-11H2,1H3/t16-/m1/s1
IUPAC Name
(1R)-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
Common Name(1R)-1-(4-Methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
Canonical SMILES (Daylight)
COc1ccc([C@@H]2c3ccccc3CCN2)cc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID304167
ChemSpider ID8737372
ChEMBL ID 21484
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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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, 9:21:06 (hh:mm:ss)

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Calculated Solvation Free Energy

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