C26H22O10 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FCN1
FormulaC26H22O10
IUPAC InChI Key
AMMHWOTZCWPBBR-KZTDQWPFSA-N
IUPAC InChI
InChI=1S/C26H22O10/c1-3-21(27)33-17-9-5-15(6-10-17)25(29)35-19-13-31-24-20(14-32-23(19)24)36-26(30)16-7-11-18(12-8-16)34-22(28)4-2/h3-12,19-20,23-24H,1-2,13-14H2/t19-,20+,23-,24-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=CC(=O)Oc1ccc(cc1)C(=O)O[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2OC(=O)c1ccc(cc1)OC(=O)C=C
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID1670875
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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Topology History

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 Time0:04:13 (hh:mm:ss)

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