C18H16O9 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)U2QI
FormulaC18H16O9
IUPAC InChI Key
URWDTWBQFIXPCU-BSDSXHPESA-N
IUPAC InChI
InChI=1S/C18H16O9/c1-6-12(22)16(8(3)20)18(27-16)17(25,13(6)23)15(4)10(26-18)5-9(21)11(7(2)19)14(15)24/h5,21,23,25H,1-4H3/t15-,16+,17+,18+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)C1=C(O)C=C2[C@](C1=O)(C)[C@]1(O)C(=C(C)C(=O)[C@@]3([C@@]1(O2)O3)C(=O)C)O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755109
ChEMBL ID 3356753
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:08:00 (hh:mm:ss)

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