Bedaquiline | C32H31BrN2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Q1ZR
FormulaC32H31BrN2O2
IUPAC InChI Key
MKWQNQFSCNHLMZ-LJDFVZMCSA-N
IUPAC InChI
InChI=1S/C32H32BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,24,30,36H,18-19H2,1-3H3/t24?,30-,32-/m1/s1
IUPAC Name
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-dimethylamino-2-naphthalen-1-yl-1-phenylbutan-2-ol
Common NameBedaquiline
Canonical SMILES (Daylight)
COC1=[N]=[C]2=CC=C(C=C2C=C1[C@H]([C@](c1cccc2c1cccc2)(CCN(C)C)O)c1ccccc1)Br
Number of atoms68
Net Charge0
Forcefieldmultiple
Molecule ID344721
ChemSpider ID4534966
ChEMBL ID 376488
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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time0:10:46 (hh:mm:ss)

Other conformers for this molecule (1-2 of 2)

Compare All Topologies (3)RMSD Matrix (3)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
40183 C32H31BrN2O2 (1R,2S)-1-(6-bromo-2 ... 68 0 ATB N/A Compare with
40182 C32H31BrN2O2 (1R,2S)-1-(6-bromo-2 ... 68 0 ATB N/A Compare with
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Similar compounds (1-2 of 2)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
40183 C32H31BrN2O2 (1R,2S)-1-(6-bromo-2 ... 68 0 ATB
40182 C32H31BrN2O2 (1R,2S)-1-(6-bromo-2 ... 68 0 ATB
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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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