C30H38O11 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZV6T
FormulaC30H38O11
IUPAC InChI Key
OSGDEJMANKBXLQ-TUTMGMNJSA-N
IUPAC InChI
InChI=1S/C30H38O11/c1-12-17-19-23(27(5,35)24(34)37-19)40-30-20(17)26(4,21(12)32)7-8-28(41-30)11-29-14(9-13(36-6)18(28)22(30)33)25(2,3)38-15(29)10-16(31)39-29/h12-15,17-20,23,35H,7-11H2,1-6H3/t12-,13+,14-,15+,17+,18+,19+,20-,23-,26-,27+,28-,29+,30-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[C@@H]1C[C@H]2C(C)(C)O[C@H]3[C@]2(C[C@]24[C@H]1C(=O)[C@]1(O4)O[C@H]4[C@@H]([C@@H]5[C@H]1[C@@](CC2)(C)C(=O)[C@H]5C)OC(=O)[C@]4(C)O)OC(=O)C3
Number of atoms79
Net Charge0
Forcefieldmultiple
Molecule ID1640299
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 Time0:04:50 (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