8-(2-Chlorophenoxy)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione | C14H13ClN4O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)WURJ
FormulaC14H13ClN4O3
IUPAC InChI Key
SHJUDSNNSVCGAB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H13ClN4O3/c1-17-10-11(18(2)14(21)19(3)12(10)20)16-13(17)22-9-7-5-4-6-8(9)15/h4-7H,1-3H3
IUPAC Name
Common Name8-(2-Chlorophenoxy)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
Canonical SMILES (Daylight)
O=C1N(C)C(=O)C2=[C](=[N]=C(N2C)Oc2ccccc2Cl)N1C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320428
ChemSpider ID2094602
ChEMBL ID 1308671
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time13:35:06 (hh:mm:ss)

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