5-Hydroxy-3,7-dimethoxy-1,4-phenanthrenedione | C16H12O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JRDB
FormulaC16H12O5
IUPAC InChI Key
KYOONHCJRPIMJE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H12O5/c1-20-9-5-8-3-4-10-11(17)7-13(21-2)16(19)15(10)14(8)12(18)6-9/h3-7,18H,1-2H3
IUPAC Name
5-hydroxy-3,7-dimethoxyphenanthrene-1,4-dione
Common Name5-Hydroxy-3,7-dimethoxy-1,4-phenanthrenedione
Canonical SMILES (Daylight)
COc1cc(O)c2c(c1)ccc1c2C(=O)C(=CC1=O)OC
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID236780
ChemSpider ID8599412
ChEMBL ID 400925
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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