C20H18N2O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3LXK
FormulaC20H18N2O7
IUPAC InChI Key
IHXFUZLNTISHLF-HXUWFJFHSA-N
IUPAC InChI
InChI=1S/C20H18N2O7/c1-3-27-18(25)14-17(21)29-15-13(24)7-10(8-23)28-16(15)20(14)11-6-9(2)4-5-12(11)22-19(20)26/h4-7,23H,3,8,21H2,1-2H3,(H,22,26)/t20-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOC(=O)C1=C(N)Oc2c([C@@]31C(=O)Nc1c3cc(C)cc1)oc(cc2=O)CO
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022365
ChEMBL ID 2377246
Visibility Public
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NMR Parameters

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 day, 5:37:56 (hh:mm:ss)

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