C18H22N2O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IGRW
FormulaC18H22N2O6
IUPAC InChI Key
VUCSVNWHYPMBBO-WTNDLDAUSA-N
IUPAC InChI
InChI=1S/C18H22N2O6/c1-10-13(16(21)24-3)15(14(11(2)19-10)17(22)25-4)12-7-6-8-20(9-12)18(23)26-5/h6-8,15,21H,9H2,1-5H3/b16-13+/t15-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)N1C=CC=C(C1)[C@@H]1/C(=C(/OC)\O)/C(=[N]=[C](=C1C(=O)OC)C)C
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2048721
ChEMBL ID 433515
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 Time4:02:08 (hh:mm:ss)

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