C14H17IN2O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HWOB
FormulaC14H17IN2O6
IUPAC InChI Key
HGMGCNDUOVUOLD-JBLDHEPKSA-N
IUPAC InChI
InChI=1S/C14H17IN2O6/c1-7(18)22-6-9-3-10(4-12(9)23-8(2)19)17-5-11(15)13(20)16-14(17)21/h5,9-10,12H,3-4,6H2,1-2H3,(H,16,20,21)/t9-,10-,12+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)O[C@@H]1C[C@H](C[C@H]1COC(=O)C)n1cc(I)c(=O)[nH]c1=O
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1164157
ChEMBL ID 416807
Visibility Public
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1H NMR Spectrum

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Processing Information

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:54:43 (hh:mm:ss)

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