C20H26ClN2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IBD1
FormulaC20H26ClN2O5
IUPAC InChI Key
QXQBOEYJSHVIGC-KRWDZBQOSA-N
IUPAC InChI
InChI=1S/C20H26ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11H2,1-3,22H3/t17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH3]CCOCC1=C(C(=O)OCC)[C@H](C(=C(N1)C)C(=O)OC)c1ccccc1Cl
Number of atoms54
Net Charge1
Forcefieldmultiple
Molecule ID29010
Clinial Phase (ChEMBL) 4
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 Time34 days, 22:59:59 (hh:mm:ss)

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