C15H15N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FDVT
FormulaC15H15N3O2S
IUPAC InChI Key
CJMJDAAXKOQSCO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H15N3O2S/c16-8-10-18-11-14(13-7-4-9-17-15(13)18)21(19,20)12-5-2-1-3-6-12/h1-7,9,11H,8,10,16H2
IUPAC Name
2-(3-phenylsulfonylpyrrolo[2,3-b]pyridin-1-yl)ethanamine
Common Name
Canonical SMILES (Daylight)
NCCn1cc(c2=CC=[CH]=[N]=c12)S(=O)(=O)c1ccccc1
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID369581
ChEMBL ID 576315
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:

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, 19:36:06 (hh:mm:ss)

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