C36H66N2O11 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)IVMD
FormulaC36H66N2O11
IUPAC InChI Key
SUTVALGMFWIDAD-XRYGWDSLSA-N
IUPAC InChI
InChI=1S/C36H74N2O11/c1-33(2,29(39)45-18-16-37(9)10)25-35(5,6)31(41)47-22-20-43-27-14-13-15-28(49-24-27)44-21-23-48-32(42)36(7,8)26-34(3,4)30(40)46-19-17-38(11)12/h27-32,39-42H,13-26H2,1-12H3/t27-,28+,29+,30-,31+,32-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN(CCO[C@H](C(CC([C@@H](OCCO[C@@H]1CCC[C@H](CO1)OCCO[C@@H](C(CC([C@H](OCCN(C)C)[O-])(C)C)(C)C)[O-])[O-])(C)C)(C)C)[O-])C
Number of atoms115
Net Charge0
Forcefieldmultiple
Molecule ID344831
Visibility Public
Molecule Tags

Format

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) 1000 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.

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Data

Current Processing StateCompleted
Total Processing Time0:12:10 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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