C90H182N30O16 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RJHD
FormulaC90H182N30O16
IUPAC InChI Key
KACKNDXRIBQLPR-WYTWFVNISA-N
IUPAC InChI
InChI=1S/C90H182N30O16/c91-46-16-1-31-61(92)76(121)107-47-17-2-32-62(93)77(122)108-48-18-3-33-63(94)78(123)109-49-19-4-34-64(95)79(124)110-50-20-5-35-65(96)80(125)111-51-21-6-36-66(97)81(126)112-52-22-7-37-67(98)82(127)113-53-23-8-38-68(99)83(128)114-54-24-9-39-69(100)84(129)115-55-25-10-40-70(101)85(130)116-56-26-11-41-71(102)86(131)117-57-27-12-42-72(103)87(132)118-58-28-13-43-73(104)88(133)119-59-29-14-44-74(105)89(134)120-60-30-15-45-75(106)90(135)136/h61-75H,1-60,91-106H2,(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,131)(H,118,132)(H,119,133)(H,120,134)(H,135,136)/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCCC[C@H](C(=O)NCCCC[C@H](C(=O)NCCCC[C@H](C(=O)NCCCC[C@H](C(=O)NCCCC[C@H](C(=O)NCCCC[C@H](C(=O)NCCCC[C@H](C(=O)NCCCC[C@H](C(=O)NCCCC[C@H](C(=O)NCCCC[C@H](C(=O)NCCCC[C@H](C(=O)NCCCC[C@H](C(=O)NCCCC[C@H](C(=O)NCCCC[C@H](C(=O)NCCCC[C@H](C(=O)O)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N
Number of atoms318
Net Charge0
Forcefieldmultiple
Molecule ID1713689
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 Time3:27:27 (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