C29H34BrN3O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UAWA
FormulaC29H34BrN3O4
IUPAC InChI Key
MPBLHZZLNDSWIS-UZUUZLHTSA-N
IUPAC InChI
InChI=1S/C29H35BrN3O4/c1-29(2,22-8-6-9-23(30)16-22)32-19-27(34)26-14-20-7-5-10-24(13-20)36-11-3-4-12-37-25-15-21(17-31-18-25)28(35)33-26/h5-10,13,15-18,21,26-27,32,34H,3-4,11-12,14,19H2,1-2H3,(H,33,35)/t21?,26-,27+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]([C@H]1NC(=O)[C@H]2C=[N]=CC(=C2)OCCCCOc2cc(C1)ccc2)CNC(c1cccc(c1)Br)(C)C
Number of atoms71
Net Charge0
Forcefieldmultiple
Molecule ID338041
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 Time3:19:05 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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