C25H50O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typelipid
Residue Name (RNME)_PJV
FormulaC25H50O5
IUPAC InChI Key
ZSTFWXWLAGSUTP-SAQQLHGMSA-N
IUPAC InChI
InChI=1S/C25H50O5/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-29-25-24(28)23(27)22(26)17-30-25/h18-28H,6-17H2,1-5H3/t19-,20-,21-,22+,23+,24-,25-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@H](CCO[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)C
Number of atoms80
Net Charge0
Forcefieldmultiple
Molecule ID9787
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 Time0:49:22 (hh:mm:ss)

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