C17H18N3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RQ0D
FormulaC17H18N3S2
IUPAC InChI Key
XNVSZCXVTJQSPP-LSDHHAIUSA-N
IUPAC InChI
InChI=1S/C17H18N3S2/c1-2-5-13(6-3-1)7-4-10-21-17-16(18-22-19-17)15-12-20-9-8-14(15)11-20/h1-3,5-6,14-15,20H,8-12H2/t14-,15+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1ccc(cc1)C#CCSc1nsnc1[C@@H]1C[N@H]2C[C@@H]1CC2
Number of atoms40
Net Charge1
Forcefieldmultiple
Molecule ID524465
ChEMBL ID 99884
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 Time34 days, 22:59:59 (hh:mm:ss)

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Calculated Solvation Free Energy

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