C19H20O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)434A
FormulaC19H20O7
IUPAC InChI Key
UZEQGDCXQPIQSW-FORJUJGGSA-N
IUPAC InChI
InChI=1S/C19H20O7/c1-12(8-15-10-19(23,11-20)18(22)25-15)6-7-24-14-4-2-13-3-5-17(21)26-16(13)9-14/h2-6,9,15,20,23H,7-8,10-11H2,1H3/b12-6+/t15-,19-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@]1(O)C[C@H](OC1=O)C/C(=C/COc1ccc2c(c1)oc(=O)cc2)/C
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1918177
ChEMBL ID 470443
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:17:06 (hh:mm:ss)

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