C13H13BrN2O5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)IWE9
FormulaC13H13BrN2O5S
IUPAC InChI Key
WTPCEGWZXOSLSS-IVZWLZJFSA-N
IUPAC InChI
InChI=1S/C13H13BrN2O5S/c14-7-1-2-22-11(7)6-4-16(13(20)15-12(6)19)10-3-8(18)9(5-17)21-10/h1-2,4,8-10,17-18H,3,5H2,(H,15,19,20)/t8-,9+,10+/m0/s1
IUPAC Name
5-(3-bromothiophen-2-yl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)c1sccc1Br
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID342125
ChEMBL ID 3143226
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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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) 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 Time1 day, 15:42:22 (hh:mm:ss)

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Calculated Solvation Free Energy

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