C10H13IN2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CI8X
FormulaC10H13IN2O5
IUPAC InChI Key
PJDQVZSBWDEYOF-LPBLVHEISA-N
IUPAC InChI
InChI=1S/C10H13IN2O5/c11-6-2-13(10(17)12-9(6)16)5-1-7(15)8(3-14)18-4-5/h2,5,7-8,14-15H,1,3-4H2,(H,12,16,17)/t5-,7-,8-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1OC[C@@H](C[C@H]1O)n1cc(I)c(=O)[nH]c1=O
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID175691
ChEMBL ID 7144
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 Time1 day, 1:15:13 (hh:mm:ss)

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