C55H88N11O17 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GLTN
FormulaC55H88N11O17
IUPAC InChI Key
ACFSHCLYTAGMJI-HIPKUCLTSA-N
IUPAC InChI
InChI=1S/C55H90N11O17/c1-8-11-20-42(69)58-35(21-23-43(70)71)48(75)64-40(29-67)52(79)65-46(32(7)10-3)54(81)66-45(31(6)9-2)53(80)62-38(28-41(57)68)51(78)61-37(27-33-17-13-12-14-18-33)50(77)60-36(22-24-44(72)73)49(76)59-34(19-15-16-25-56)47(74)63-39(55(82)83)26-30(4)5/h12-14,17-18,30-32,34-40,45-46,67H,8-11,15-16,19-29H2,1-7,56H3,(H2,57,68)(H,58,69)(H,59,76)(H,60,77)(H,61,78)(H,62,80)(H,63,74)(H,64,75)(H,65,79)(H,66,81)(H,70,71)(H,72,73)(H,82,83)/t31-,32-,34-,35-,36-,37-,38-,39-,40-,45-,46-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH3]CCCC[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCC)CCC(=O)O)CO)CC(=O)N)Cc1ccccc1)CCC(=O)O
Number of atoms171
Net Charge-1
Forcefieldmultiple
Molecule ID701573
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 Time0:44:05 (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