C21H36N6O10 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeamino acid
Residue Name (RNME)BYD0
FormulaC21H36N6O10
IUPAC InChI Key
MUDQCJISNFAHHO-MYOBMAGISA-N
IUPAC InChI
InChI=1S/C21H36N6O10/c1-8(18(34)22-5)24-20(36)12(26-19(35)9(2)23-10(3)29)6-14(31)27-21-15(25-11(4)30)17(33)16(32)13(7-28)37-21/h8-9,12-13,15-17,21,28,32-33H,6-7H2,1-5H3,(H,22,34)(H,23,29)(H,24,36)(H,25,30)(H,26,35)(H,27,31)/t8-,9-,12-,13-,15-,16-,17-,21-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H]1O[C@H](NC(=O)C[C@@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)[C@@H](NC(=O)C)C)[C@H]([C@@H]([C@H]1O)O)NC(=O)C
Number of atoms73
Net Charge0
Forcefieldmultiple
Molecule ID721793
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 Time0:12:18 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use