C30H18O14 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)F2XI
FormulaC30H18O14
IUPAC InChI Key
SLWPBUMYPRVYIJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C30H18O14/c31-10-1-11(32)4-14(3-10)40-24-17(36)7-16(35)22-23-21(42-28(22)24)9-20(39)25-29(23)43-27-19(38)8-18(37)26(30(27)44-25)41-15-5-12(33)2-13(34)6-15/h1-9,31-39H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1cc(O)cc(c1)Oc1c(O)cc(c2c1Oc1c(O)cc3c(c1O2)c1c(O)cc(c(c1o3)Oc1cc(O)cc(c1)O)O)O
Number of atoms62
Net Charge0
Forcefieldmultiple
Molecule ID364817
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 Time0:08:09 (hh:mm:ss)

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