C17H22N2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LB8V
FormulaC17H22N2O5
IUPAC InChI Key
BIQVHQKOOOFUEK-CFRMROPGSA-N
IUPAC InChI
InChI=1S/C17H22N2O5/c1-2-23-16(21)11-9-14(8-10-15(18)20)19-17(22)24-12-13-6-4-3-5-7-13/h3-7,9,11,14H,2,8,10,12H2,1H3,(H2,18,20)(H,19,22)/b11-9+/t14-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOC(=O)/C=C/[C@H](NC(=O)OCc1ccccc1)CCC(=O)N
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1907846
ChEMBL ID 85795
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time1:52:42 (hh:mm:ss)

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