C27H36O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)LDJY
FormulaC27H36O3
IUPAC InChI Key
PDFZIWGYZQKRAW-HZCBDIJESA-N
IUPAC InChI
InChI=1S/C27H36O3/c1-3-5-6-20-29-25-16-14-24(15-17-25)27(28)30-26-18-12-23(13-19-26)22-10-8-21(7-4-2)9-11-22/h12-19,21-22H,3-11,20H2,1-2H3/t21-,22-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)[C@@H]1CC[C@H](CC1)CCC
Number of atoms66
Net Charge0
Forcefieldmultiple
Molecule ID1670813
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 Time0:03:36 (hh:mm:ss)

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Calculated Solvation Free Energy

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