C31H47N3O5 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)YYPQ
FormulaC31H47N3O5
IUPAC InChI Key
BYCAWUMBDHSAHX-ZDERHKTGSA-N
IUPAC InChI
InChI=1S/C31H47N3O5/c1-22-10-8-6-5-7-9-11-33-26-14-24(21-37-2)13-25(17-26)31(36)34-29(12-22)30(35)20-32-19-23-15-27(38-3)18-28(16-23)39-4/h13-18,22,29-30,32-33,35H,5-12,19-21H2,1-4H3,(H,34,36)/t22-,29+,30-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCc1cc2NCCCCCCC[C@H](C[C@H](NC(=O)c(c1)c2)[C@@H](CNCc1cc(OC)cc(c1)OC)O)C
Number of atoms86
Net Charge0
Forcefieldmultiple
Molecule ID338019
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 Time0:10:03 (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