C19H23N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)13YU
FormulaC19H23N3O2
IUPAC InChI Key
MWOALLDDMYJYMA-LPHOPBHVSA-N
IUPAC InChI
InChI=1S/C19H23N3O2/c1-19(21,13-15-10-6-3-7-11-15)18(24)22-16(17(20)23)12-14-8-4-2-5-9-14/h2-11,16H,12-13,21H2,1H3,(H2,20,23)(H,22,24)/t16-,19-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NC(=O)[C@@H](NC(=O)[C@](Cc1ccccc1)(N)C)Cc1ccccc1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022660
ChEMBL ID 2397483
Visibility Public
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1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:28:24 (hh:mm:ss)

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