C17H18N4O2S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7RIB
FormulaC17H18N4O2S2
IUPAC InChI Key
SMZZVPUBEGQHBE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H18N4O2S2/c1-21-15(10-12-6-5-9-24-12)19-20-17(21)25-11-16(22)18-13-7-3-4-8-14(13)23-2/h3-9H,10-11H2,1-2H3,(H,18,22)
IUPAC Name
N-(2-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Common Name
Canonical SMILES (Daylight)
COc1ccccc1NC(=O)CSc1nnc(n1C)Cc1cccs1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727288
ChEMBL ID 1495441
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time22:54:21 (hh:mm:ss)

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