C30H48N4O10 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)G1O8
FormulaC30H48N4O10
IUPAC InChI Key
CGDPHLCKBQRWRA-KDEQULTQSA-N
IUPAC InChI
InChI=1S/C30H48N4O10/c1-15(2)13-22(30(7,44)19(6)37)32-27(40)23(17(4)35)34-28(41)24(18(5)36)33-26(39)16(3)25(38)31-21(29(42)43)14-20-11-9-8-10-12-20/h8-12,15-19,21-24,35-37,44H,13-14H2,1-7H3,(H,31,38)(H,32,40)(H,33,39)(H,34,41)(H,42,43)/t16-,17-,18+,19-,21-,22-,23-,24-,30+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(C[C@@H]([C@@]([C@@H](O)C)(O)C)NC(=O)[C@H]([C@@H](O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)C
Number of atoms92
Net Charge0
Forcefieldmultiple
Molecule ID330912
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 Time0:08:20 (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