C42H88N18O8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)YAEW
FormulaC42H88N18O8
IUPAC InChI Key
DIFCULNVQLVQTL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C42H88N18O8/c43-9-17-51-35(61)1-13-47-21-25-55-39(65)5-29-59(30-6-40(66)56-26-22-48-14-2-36(62)52-18-10-44)33-34-60(31-7-41(67)57-27-23-49-15-3-37(63)53-19-11-45)32-8-42(68)58-28-24-50-16-4-38(64)54-20-12-46/h47-50H,1-34,43-46H2,(H,51,61)(H,52,62)(H,53,63)(H,54,64)(H,55,65)(H,56,66)(H,57,67)(H,58,68)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCNC(=O)CCNCCNC(=O)CCN(CCC(=O)NCCNCCC(=O)NCCN)CCN(CCC(=O)NCCNCCC(=O)NCCN)CCC(=O)NCCNCCC(=O)NCCN
Number of atoms156
Net Charge0
Forcefieldmultiple
Molecule ID248509
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

Processing Information

QM Processing Stage

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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) >500 500 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 Time0:27:11 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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