C34H42O10 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GBAI
FormulaC34H42O10
IUPAC InChI Key
ZEIYMNAKPIZFOB-MYZIRJGNSA-N
IUPAC InChI
InChI=1S/C34H42O10/c1-19-23-11-9-21(7-5-15-33(3)29(43-33)27(23)41-31(19)37)17-39-25(35)13-14-26(36)40-18-22-8-6-16-34(4)30(44-34)28-24(12-10-22)20(2)32(38)42-28/h7-8,23-24,27-30H,1-2,5-6,9-18H2,3-4H3/b21-7+,22-8+/t23-,24-,27-,28-,29-,30-,33+,34+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(OC/C/1=C/CC[C@@]2(C)O[C@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)CCC(=O)OC/C/1=C/CC[C@@]2(C)O[C@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2
Number of atoms86
Net Charge0
Forcefieldmultiple
Molecule ID870527
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

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) 2000 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 Time0:06:06 (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.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation