C16H18N4O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)X59H
FormulaC16H18N4O3S
IUPAC InChI Key
YCGZZFFWAKIGAO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H18N4O3S/c1-20-14(10-3-4-10)18-19-16(20)24-9-13(21)17-12-7-5-11(6-8-12)15(22)23-2/h5-8,10H,3-4,9H2,1-2H3,(H,17,21)
IUPAC Name
methyl 4-[[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
Common Name
Canonical SMILES (Daylight)
COC(=O)c1ccc(cc1)NC(=O)CSc1nnc(n1C)C1CC1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572440
ChEMBL ID 1306443
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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time2:52:28 (hh:mm:ss)

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Calculated Solvation Free Energy

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