C18H17N3O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)E1JX
FormulaC18H17N3O4S
IUPAC InChI Key
NKNXHWCBSIRIPQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17N3O4S/c1-24-14-9-5-6-10-15(14)25-11-16-19-20-18(26-12-17(22)23)21(16)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,22,23)
IUPAC Name
2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Common Name
Canonical SMILES (Daylight)
COc1ccccc1OCc1nnc(n1c1ccccc1)SCC(=O)O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741602
ChEMBL ID 1977444
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:12:25 (hh:mm:ss)

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