C16H17Cl2N5O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)39X9
FormulaC16H17Cl2N5O4
IUPAC InChI Key
GKYCCOBALDWOCX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H17Cl2N5O4/c17-9-7-11-12(8-10(9)18)23(2-1-22(3-5-24)4-6-25)14-13(19-11)15(26)21-16(27)20-14/h7-8,24-25H,1-6H2,(H,21,26,27)
IUPAC Name
10-[2-(bis(2-hydroxyethyl)amino)ethyl]-7,8-dichlorobenzo[g]pteridine-2,4-dione
Common Name
Canonical SMILES (Daylight)
OCCN(CCN1C2=CC(=C(C=[C]2=[N]=C2C1=[N]=[C](=O)NC2=O)Cl)Cl)CCO
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1825288
ChEMBL ID 3249123
Visibility Public
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1H NMR Spectrum

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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 Time2:19:46 (hh:mm:ss)

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