C26H22N4OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1S7L
FormulaC26H22N4OS
IUPAC InChI Key
BIZHCASDLUJNLU-MTDXEUNCSA-N
IUPAC InChI
InChI=1S/C26H22N4OS/c27-26(32)29-28-18-21-17-20(13-16-25(21)31)19-11-14-24(15-12-19)30(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-18,31H,(H3,27,29,32)/b28-18+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NC(=S)N/N=C/c1cc(ccc1O)c1ccc(cc1)N(c1ccccc1)c1ccccc1
Number of atoms54
Net Charge0
Forcefieldmultiple
Molecule ID2051251
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:15:04 (hh:mm:ss)

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