C32H42N4O3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)S5ET
FormulaC32H42N4O3
IUPAC InChI Key
BPCZILKBJCZKOS-PLQRCOORSA-N
IUPAC InChI
InChI=1S/C32H43N4O3/c1-22(2)24-10-8-11-26(17-24)32(3,4)35-21-30(37)29-16-23-9-7-12-28(15-23)39-14-6-5-13-34-27-18-25(19-33-20-27)31(38)36-29/h7-12,15,17-20,22,25,29-30,34-35,37H,5-6,13-14,16,21H2,1-4H3,(H,36,38)/t25?,29-,30+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]([C@H]1NC(=O)[C@H]2C=[N]=CC(=C2)NCCCCOc2cc(C1)ccc2)CNC(c1cccc(c1)C(C)C)(C)C
Number of atoms81
Net Charge0
Forcefieldmultiple
Molecule ID338033
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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 Time0:08:51 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation