C35H60O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4CP9
FormulaC35H60O3
IUPAC InChI Key
LZVZOWPFVOTSAO-GTSGMXBCSA-N
IUPAC InChI
InChI=1S/C35H60O3/c1-7-8-9-10-11-12-33(37)38-32(18-13-24(2)3)25(4)29-16-17-30-28-15-14-26-23-27(36)19-21-34(26,5)31(28)20-22-35(29,30)6/h14,24-25,27-32,36H,7-13,15-23H2,1-6H3/t25-,27-,28-,29+,30-,31-,32-,34-,35+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCC(=O)O[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)CCC(C)C
Number of atoms98
Net Charge0
Forcefieldmultiple
Molecule ID2051331
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 (ωB97X/6-31G*) DFT (ωB97X/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:

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Data

Current Processing StateCompleted
Total Processing Time6:52:04 (hh:mm:ss)

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