1-{2-[(1H-Indol-3-ylmethyl)sulfanyl]ethyl-3-methylthiourea | C13H17N3S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QUIJ
FormulaC13H17N3S2
IUPAC InChI Key
ZMUMKWHWDXKBDS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H17N3S2/c1-14-13(17)15-6-7-18-9-10-8-16-12-5-3-2-4-11(10)12/h2-5,8,16H,6-7,9H2,1H3,(H2,14,15,17)
IUPAC Name
Common Name1-{2-[(1H-Indol-3-ylmethyl)sulfanyl]ethyl-3-methylthiourea
Canonical SMILES (Daylight)
C/N=C(/NCCSCc1c[nH]c2c1cccc2)\S
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303779
ChemSpider ID23111812
ChEMBL ID 12759
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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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) 1000 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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 11:36:46 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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