1-(4-Bromo-2-thienyl)-2-(2-methyl-3(4H)-quinazolinyl)ethanol | C15H15BrN2OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4WK0
FormulaC15H15BrN2OS
IUPAC InChI Key
UZIOSLSSSIDBFU-AWEZNQCLSA-N
IUPAC InChI
InChI=1S/C15H15BrN2OS/c1-10-17-13-5-3-2-4-11(13)7-18(10)8-14(19)15-6-12(16)9-20-15/h2-6,9,14,19H,7-8H2,1H3/t14-/m0/s1
IUPAC Name
Common Name1-(4-Bromo-2-thienyl)-2-(2-methyl-3(4H)-quinazolinyl)ethanol
Canonical SMILES (Daylight)
Brc1csc(c1)[C@H](CN1CC2=CC=CC=[C]2=[N]=C1C)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID337986
ChemSpider ID28513914
ChEMBL ID 2098287
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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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, 9:24:23 (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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