C17H20N4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NLQX
FormulaC17H20N4O3
IUPAC InChI Key
IKUNLGFTFBMATL-BRCWCAAASA-N
IUPAC InChI
InChI=1S/C17H20N4O3/c22-12-16(23)17(24)15(21-20-14-9-5-2-6-10-14)11-18-19-13-7-3-1-4-8-13/h1-11,16-17,19-20,22-24H,12H2/b18-11+,21-15-/t16-,17-/m1/s1
IUPAC Name
(2R,3R,4Z,5E)-4,5-bis(phenylhydrazinylidene)pentane-1,2,3-triol
Common Name
Canonical SMILES (Daylight)
OC[C@H]([C@@H](/C(=N\Nc1ccccc1)/C=N/Nc1ccccc1)O)O
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1824584
ChEMBL ID 3212704
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time3:34:06 (hh:mm:ss)

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