10-Allyl-1,5,10-trihydroxy-9(10H)-anthracenone | C17H14O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DRC7
FormulaC17H14O4
IUPAC InChI Key
SQDOVFPVYLNGRT-KRWDZBQOSA-N
IUPAC InChI
InChI=1S/C17H14O4/c1-2-9-17(21)11-6-4-7-12(18)14(11)16(20)10-5-3-8-13(19)15(10)17/h2-8,18-19,21H,1,9H2/t17-/m0/s1
IUPAC Name
Common Name10-Allyl-1,5,10-trihydroxy-9(10H)-anthracenone
Canonical SMILES (Daylight)
C=CC[C@@]1(O)c2c(O)cccc2C(=O)c2c1cccc2O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335649
ChemSpider ID355074
ChEMBL ID 1979052
Visibility Public
Molecule Tags

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 7:52:25 (hh:mm:ss)

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