N,N-Dimethyl-N'-[(2-methyl-1H-indol-5-yl)methyl]sulfuricdiamide | C12H17N3O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NG3R
FormulaC12H17N3O2S
IUPAC InChI Key
FOUYVACWLRXIEF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H17N3O2S/c1-9-6-11-7-10(4-5-12(11)14-9)8-13-18(16,17)15(2)3/h4-7,13-14H,8H2,1-3H3
IUPAC Name
5-[(dimethylsulfamoylamino)methyl]-2-methyl-1H-indole
Common NameN,N-Dimethyl-N'-[(2-methyl-1H-indol-5-yl)methyl]sulfuricdiamide
Canonical SMILES (Daylight)
Cc1[nH]c2c(c1)cc(cc2)CNS(=O)(=O)N(C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID327255
ChemSpider ID2739440
ChEMBL ID 1521781
Visibility Public
Molecule Tags

Force Field Parameters

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.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 2:48:46 (hh:mm:ss)

ATB Pipeline Setting

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