C19H16O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MXDB
FormulaC19H16O8
IUPAC InChI Key
GIDVLQQBDXIXMW-ZPUQHVIOSA-N
IUPAC InChI
InChI=1S/C19H16O8/c20-12(3-1-10-5-14(22)18(26)15(23)6-10)9-13(21)4-2-11-7-16(24)19(27)17(25)8-11/h1-8,22-27H,9H2/b3-1+,4-2+
IUPAC Name
(1E,6E)-1,7-bis(3,4,5-trihydroxyphenyl)hepta-1,6-diene-3,5-dione
Common Name
Canonical SMILES (Daylight)
O=C(CC(=O)/C=C/c1cc(O)c(c(c1)O)O)/C=C/c1cc(O)c(c(c1)O)O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755158
ChEMBL ID 3358365
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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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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Data

Current Processing StateCompleted
Total Processing Time3:00:08 (hh:mm:ss)

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