C25H26O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SQ59
FormulaC25H26O5
IUPAC InChI Key
VEQHJLTWOODSMA-FRKPEAEDSA-N
IUPAC InChI
InChI=1S/C25H26O5/c1-15(2)5-4-6-16(3)7-10-21-24(29)20-12-9-18(27)14-23(20)30-25(21)19-11-8-17(26)13-22(19)28/h5,7-9,11-14,26-28H,4,6,10H2,1-3H3/b16-7+
IUPAC Name
2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-4-one
Common Name
Canonical SMILES (Daylight)
C/C(=C\Cc1c(oc2c(c1=O)ccc(c2)O)c1ccc(cc1O)O)/CCC=C(C)C
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID869639
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time0:03:54 (hh:mm:ss)

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