C15H15N3OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XY0B
FormulaC15H15N3OS
IUPAC InChI Key
IOLICSZPNLXDRV-HXUWFJFHSA-N
IUPAC InChI
InChI=1S/C15H16N3OS/c1-10-5-4-6-12(16)11(10)9-20(19)15-17-13-7-2-3-8-14(13)18-15/h2,4-8,18H,3,9,16H2,1H3/t20-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C([S@@](=O)C1=[N]=C2C(=CCC=C2)N1)c1c(cccc1C)N
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID304082
ChEMBL ID 19714
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 Time1 day, 13:18:03 (hh:mm:ss)

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Calculated Solvation Free Energy

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