C18H18N2O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8JTM
FormulaC18H18N2O6
IUPAC InChI Key
WHPNHQRWWMLKPJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H18N2O6/c21-7-5-19-9-1-2-10(20-6-8-22)14-13(9)17(25)15-11(23)3-4-12(24)16(15)18(14)26/h1-4,19-24H,5-8H2
IUPAC Name
1,4-dihydroxy-5,8-bis(2-hydroxyethylamino)anthracene-9,10-dione
Common Name
Canonical SMILES (Daylight)
OCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCO
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1825281
ChEMBL ID 3248529
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2:45:26 (hh:mm:ss)

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