C17H21N2O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ELMD
FormulaC17H21N2O6
IUPAC InChI Key
CWBAAAJXTKJIRX-WMADIVHISA-N
IUPAC InChI
InChI=1S/C17H22N2O6/c1-2-15(22)19-12(17(24)25)4-3-9-18-16(23)8-6-11-5-7-13(20)14(21)10-11/h5-8,10,12,20-21H,2-4,9H2,1H3,(H,18,23)(H,19,22)(H,24,25)/b8-6+/t12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC(=O)N[C@H](C(=O)O)CCCNC(=O)/C=C/c1ccc(c(c1)O)O
Number of atoms46
Net Charge-1
Forcefieldmultiple
Molecule ID2022615
ChEMBL ID 2392131
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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Current Processing StateCompleted
Total Processing Time1:26:04 (hh:mm:ss)

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