C51H68N4O | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)T51V
FormulaC51H68N4O
IUPAC InChI Key
CXHNVILGJPFCQS-SKZWBUKGSA-N
IUPAC InChI
InChI=1S/C51H70N4O/c1-35(2)19-15-21-37(5)23-17-29-54-44-27-13-11-25-42(44)50(7,8)46(54)31-40-48(39(33-52)34-53)41(49(40)56)32-47-51(9,10)43-26-12-14-28-45(43)55(47)30-18-24-38(6)22-16-20-36(3)4/h11-14,25-28,31-32,35-38,40-41H,15-24,29-30H2,1-10H3/b46-31+,47-32+/t37-,38+,40?,41?
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#CC(=C1[C@H](/C=C\2/N(CCC[C@H](CCCC(C)C)C)c3c(cccc3)C2(C)C)C(=O)[C@@H]1/C=C\1/N(CCC[C@@H](CCCC(C)C)C)c2c(cccc2)C1(C)C)C#N
Number of atoms124
Net Charge0
Forcefieldmultiple
Molecule ID310481
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 Time0:10:06 (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