(2S)-8-Benzyl-2-hydroxy-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(2H)-one | C26H21N3O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XI9F
FormulaC26H21N3O4
IUPAC InChI Key
IRNVGKZIAMHHER-SANMLTNESA-N
IUPAC InChI
InChI=1S/C26H22N3O4/c30-20-10-6-18(7-11-20)15-26(33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,30-31,33H,14-16H2/t26-/m0/s1
IUPAC Name
Common Name(2S)-8-Benzyl-2-hydroxy-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(2H)-one
Canonical SMILES (Daylight)
Oc1ccc(cc1)C[C@@]1(O)N=C2N(C1=O)CC(=[N]=C2Cc1ccccc1)c1ccc(cc1)O
Number of atoms54
Net Charge0
Forcefieldmultiple
Molecule ID313935
ChemSpider ID4450243
PDB hetId CTZ
Visibility Public
Molecule Tags

Format

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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 Time0:04:54 (hh:mm:ss)

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