C30H46O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)28YZ
FormulaC30H46O2
IUPAC InChI Key
SDEIDIYASCTASZ-XKYGROHQSA-N
IUPAC InChI
InChI=1S/C30H46O2/c1-3-5-23-8-12-25(13-9-23)26-14-16-28(17-15-26)30(31)32-29-20-18-27(19-21-29)24-10-6-22(4-2)7-11-24/h18-26,28H,3-17H2,1-2H3/t22-,23-,24-,25+,26-,28-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc(cc1)[C@@H]1CC[C@H](CC1)CC
Number of atoms78
Net Charge0
Forcefieldmultiple
Molecule ID1670790
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:

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Data

Current Processing StateCompleted
Total Processing Time0:03:14 (hh:mm:ss)

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Calculated Solvation Free Energy

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