C18H17N3O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)LKZ6
FormulaC18H17N3O3S
IUPAC InChI Key
ZUGCTLOIPLYRQG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17N3O3S/c1-11-4-3-5-12(8-11)17-19-20-18(21(17)2)25-10-16(24)14-7-6-13(22)9-15(14)23/h3-9,22-23H,10H2,1-2H3
IUPAC Name
1-(2,4-dihydroxyphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
Common Name
Canonical SMILES (Daylight)
Oc1ccc(c(c1)O)C(=O)CSc1nnc(n1C)c1cccc(c1)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572491
ChEMBL ID 1307979
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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Topology History

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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:45:10 (hh:mm:ss)

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