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
XXKYPIXYNIZUEN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H14ClN4O3/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/h4-7,10H,1-3H3
IUPAC Name
Common Name8-(2-Chlorophenoxy)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
Canonical SMILES (Daylight)
CN1C(=[N]=C2[C@H]1C(=O)N(C(=O)N2C)C)Oc1ccccc1Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320428
ChemSpider ID2094602
ChEMBL ID 1308671
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 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
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

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

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