C15H21N3O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)09D0
FormulaC15H21N3O2S
IUPAC InChI Key
DYEJFKJKGDVCNR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H21N3O2S/c1-3-18-12(2)16-14-11-13(7-8-15(14)18)21(19,20)17-9-5-4-6-10-17/h7-8,11H,3-6,9-10H2,1-2H3
IUPAC Name
1-ethyl-2-methyl-5-piperidin-1-ylsulfonylbenzimidazole
Common Name
Canonical SMILES (Daylight)
CCN1C(=[N]=[C]2=CC(=CC=C12)S(=O)(=O)N1CCCCC1)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572404
ChEMBL ID 1305645
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:

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Data

Current Processing StateCompleted
Total Processing Time0:54:04 (hh:mm:ss)

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Calculated Solvation Free Energy

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