C18H38N3O13 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typesugar
Residue Name (RNME)1ZA4
FormulaC18H38N3O13
IUPAC InChI Key
CBMHHYZXSMNJFY-MLWGOBBHSA-N
IUPAC InChI
InChI=1S/C18H42N3O13/c19-6(5-32-16-9(4-24)33-17(30)11(21)14(16)29)12(27)15(8(26)3-23)34-18(31)10(20)13(28)7(25)1-2-22/h6-18,22-31H,1-5H2,19-21H3/t6-,7+,8+,9+,10-,11-,12+,13-,14+,15+,16+,17+,18-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCC[C@H]([C@@H]([C@@H]([C@H](O[C@@H]([C@@H]([C@H](CO[C@@H]1[C@@H](CO)O[C@H]([C@H]([C@H]1O)[NH3])O)[NH3])O)[C@@H](CO)O)O)[NH3])O)O
Number of atoms72
Net Charge3
Forcefieldmultiple
Molecule ID341360
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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time0:08:21 (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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