1,2-Dimethyl-N-(2-thienylmethyl)-1H-benzimidazol-5-amine | C14H15N3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DCLK
FormulaC14H15N3S
IUPAC InChI Key
FYIIBIPOTHDWIV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15N3S/c1-10-16-13-8-11(5-6-14(13)17(10)2)15-9-12-4-3-7-18-12/h3-8,15H,9H2,1-2H3
IUPAC Name
1,2-dimethyl-N-(thiophen-2-ylmethyl)benzimidazol-5-amine
Common Name1,2-Dimethyl-N-(2-thienylmethyl)-1H-benzimidazol-5-amine
Canonical SMILES (Daylight)
CN1C(=[N]=[C]2=CC(=CC=C12)NCc1cccs1)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID247946
ChemSpider ID818029
ChEMBL ID 1570501
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) >500 500 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 Time2 days, 19:34:37 (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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