C19H23NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5PI4
FormulaC19H23NO2
IUPAC InChI Key
ICPHJSKVAZMKIV-QGZVFWFLSA-N
IUPAC InChI
InChI=1S/C19H23NO2/c1-20-10-9-15-11-18(21-2)19(22-3)12-16(15)17(13-20)14-7-5-4-6-8-14/h4-8,11-12,17H,9-10,13H2,1-3H3/t17-/m1/s1
IUPAC Name
(1R)-7,8-dimethoxy-3-methyl-1-phenyl-1,2,4,5-tetrahydro-3-benzazepine
Common Name
Canonical SMILES (Daylight)
COc1cc2c(cc1OC)CCN(C[C@@H]2c1ccccc1)C
Number of atoms45
Net Charge0
Forcefieldmultiple
Molecule ID365391
ChEMBL ID 1618318
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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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 Time8:57:10 (hh:mm:ss)

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