C19H33NO6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)W5YN
FormulaC19H33NO6
IUPAC InChI Key
YSXNXOKMVIEBSD-ALPWCWDASA-N
IUPAC InChI
InChI=1S/C19H33NO6/c1-3-4-5-6-7-8-9-10-14(11-16(21)22)26-19-18(24)17(23)15(12-20)13(2)25-19/h13-15,17-19,23-24H,3-11H2,1-2H3,(H,21,22)/t13-,14+,15-,17-,18+,19+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCC[C@@H](O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@H]1O)O)C#N)CC(=O)O
Number of atoms59
Net Charge0
Forcefieldmultiple
Molecule ID613265
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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Fragment-Based Charges

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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) 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.

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Data

Current Processing StateCompleted
Total Processing Time0:04:03 (hh:mm:ss)

Other conformers for this molecule (1-9 of 9)

Compare All Topologies (10)RMSD Matrix (10)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
612968 C19H33NO6 - 59 0 ATB N/A Compare with
612978 C19H33NO6 - 59 0 ATB N/A Compare with
613005 C19H33NO6 - 59 0 ATB N/A Compare with
613013 C19H33NO6 - 59 0 ATB N/A Compare with
612948 C19H33NO6 - 59 0 ATB N/A Compare with
612949 C19H33NO6 - 59 0 ATB N/A Compare with
612976 C19H33NO6 - 59 0 ATB N/A Compare with
613004 C19H33NO6 - 59 0 ATB N/A Compare with
613012 C19H33NO6 - 59 0 ATB N/A Compare with
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Similar compounds (1-9 of 9)

Molid  Formula  Iupac  Atoms  Charge  Curation 
612978 C19H33NO6 - 59 0 ATB
612968 C19H33NO6 - 59 0 ATB
612948 C19H33NO6 - 59 0 ATB
613012 C19H33NO6 - 59 0 ATB
613004 C19H33NO6 - 59 0 ATB
612976 C19H33NO6 - 59 0 ATB
612949 C19H33NO6 - 59 0 ATB
613013 C19H33NO6 - 59 0 ATB
613005 C19H33NO6 - 59 0 ATB
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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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