C19H21NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SQUV
FormulaC19H21NO2
IUPAC InChI Key
AZGSWSFGTDQEQY-KRWDZBQOSA-N
IUPAC InChI
InChI=1S/C19H21NO2/c1-2-14-7-9-15(10-8-14)12-20-19(21)17-11-16-5-3-4-6-18(16)22-13-17/h3-10,17H,2,11-13H2,1H3,(H,20,21)/t17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCc1ccc(cc1)CNC(=O)[C@@H]1COc2c(C1)cccc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727297
ChEMBL ID 1495640
Visibility Public
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Format

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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 Time1 day, 0:07:59 (hh:mm:ss)

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