C41H68N10O11 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeamino acid
Residue Name (RNME)74Y0
FormulaC41H68N10O11
IUPAC InChI Key
JFWBWNZURXVXSB-NALBGDGNSA-N
IUPAC InChI
InChI=1S/C41H68N10O11/c1-8-23(6)34(45-24(7)53)41(62)46-27(11-9-10-16-42)36(57)49-30(18-25-12-14-26(54)15-13-25)38(59)48-29(17-21(2)3)37(58)50-31(20-52)39(60)51-33(22(4)5)40(61)47-28(35(44)56)19-32(43)55/h12-15,21-23,27-31,33-34,52,54H,8-11,16-20,42H2,1-7H3,(H2,43,55)(H2,44,56)(H,45,53)(H,46,62)(H,47,61)(H,48,59)(H,49,57)(H,50,58)(H,51,60)/t23-,27-,28+,29-,30-,31-,33+,34-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)CC(=O)N)C(C)C)CO)CC(C)C)Cc1ccc(cc1)O)NC(=O)[C@H]([C@H](CC)C)NC(=O)C
Number of atoms130
Net Charge0
Forcefieldmultiple
Molecule ID335959
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 Time0:15:50 (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