C11H14ClN3O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VBGZ
FormulaC11H14ClN3O6
IUPAC InChI Key
GOZNVUHTRUAJQP-DTKRFWQTSA-N
IUPAC InChI
InChI=1S/C11H14ClN3O6/c1-20-11-4(14-5(10(13)19)9(12)15-11)8-7(18)6(17)3(2-16)21-8/h3,6-8,16-18H,2H2,1H3,(H2,13,19)/t3-,6-,7-,8+/m1/s1
IUPAC Name
3-chloro-6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methoxypyrazine-2-carboxamide
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)C1=[N]=[C](=[C](=[N]=C1OC)Cl)C(=O)N
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID342166
ChEMBL ID 3143991
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 Time2 days, 0:12:04 (hh:mm:ss)

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