C72H96N12O6 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)U94H
FormulaC72H96N12O6
IUPAC InChI Key
WURQFMFPHFFIHA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C72H96N12O6/c1-67(2,3)74-43-50-19-21-51(22-20-50)44-80(68(4,5)6)63(87)76-58-35-37-59(38-36-58)77-64(88)83(71(13,14)15)47-54-27-29-55(30-28-54)48-84(72(16,17)18)66(90)79-61-41-39-60(40-42-61)78-65(89)82(70(10,11)12)46-53-25-23-52(24-26-53)45-81(69(7,8)9)62(86)75-57-33-31-56(32-34-57)73-49-85/h19-42,74H,43-48H2,1-18H3,(H,75,86)(H,76,87)(H,77,88)(H,78,89)(H,79,90)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(N(C(=O)Nc1ccc(cc1)NC(=O)N(Cc1ccc(cc1)CN(C(C)(C)C)C(=O)Nc1ccc(cc1)NC(=O)N(Cc1ccc(cc1)CN(C(C)(C)C)C(=O)Nc1ccc(N=C=O)cc1)C(C)(C)C)C(C)(C)C)Cc1ccc(cc1)CNC(C)(C)C)(C)C
Number of atoms186
Net Charge0
Forcefieldmultiple
Molecule ID306522
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 Time0:46:16 (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

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation