2-Methoxy-9,10-dihydro-4,5-phenanthrenediol | C15H14O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KWEL
FormulaC15H14O3
IUPAC InChI Key
KQMGXHNRKZYDEK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H14O3/c1-18-11-7-10-6-5-9-3-2-4-12(16)14(9)15(10)13(17)8-11/h2-4,7-8,16-17H,5-6H2,1H3
IUPAC Name
2-methoxy-9,10-dihydrophenanthrene-4,5-diol
Common Name2-Methoxy-9,10-dihydro-4,5-phenanthrenediol
Canonical SMILES (Daylight)
COc1cc(O)c2c(c1)CCc1c2c(O)ccc1
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID204416
ChemSpider ID9681796
ChEMBL ID 254186
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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