(2S,4E)-5-Iodo-1-(2-nitro-1H-imidazol-1-yl)-4-penten-2-ol | C8H11IN3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SB6A
FormulaC8H11IN3O3
IUPAC InChI Key
DYTJZOIJEACRBM-RMKMGNDCSA-N
IUPAC InChI
InChI=1S/C8H11IN3O3/c9-3-1-2-7(13)6-11-5-4-10-8(11)12(14)15/h1,3-4,7,13H,2,5-6H2/b3-1+/t7-/m0/s1
IUPAC Name
Common Name(2S,4E)-5-Iodo-1-(2-nitro-1H-imidazol-1-yl)-4-penten-2-ol
Canonical SMILES (Daylight)
I/C=C/C[C@@H](CN1CC=[N]=C1N(=O)=O)O
Number of atoms26
Net Charge1
Forcefieldmultiple
Molecule ID74458
ChemSpider ID23160662
ChEMBL ID 68158
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 Time10:18:02 (hh:mm:ss)

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