C40H67N5O26 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typesugar
Residue Name (RNME)K18N
FormulaC40H67N5O26
IUPAC InChI Key
BZBKTWJIYTYFBH-JNKYHJDASA-N
IUPAC InChI
InChI=1S/C40H67N5O26/c1-11(51)41-21-28(58)32(17(7-47)63-36(21)62)68-38-23(43-13(3)53)30(60)34(19(9-49)65-38)70-40-25(45-15(5)55)31(61)35(20(10-50)67-40)71-39-24(44-14(4)54)29(59)33(18(8-48)66-39)69-37-22(42-12(2)52)27(57)26(56)16(6-46)64-37/h16-40,46-50,56-62H,6-10H2,1-5H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,55)/t16-,17+,18-,19+,20+,21-,22-,23-,24-,25-,26-,27+,28+,29+,30-,31+,32+,33+,34+,35+,36-,37+,38+,39+,40+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H]1O[C@@H](O[C@H]2[C@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@H]2[C@H](CO)O[C@H]([C@@H]([C@@H]2O)NC(=O)C)O)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C
Number of atoms138
Net Charge0
Forcefieldmultiple
Molecule ID344707
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time0:38:04 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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