C23H34O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IMUS
FormulaC23H34O4
IUPAC InChI Key
GUKIFLPEKXPXFW-IBGZPJMESA-N
IUPAC InChI
InChI=1S/C23H34O4/c1-4-7-9-10-13-17-26-22(24)20-15-11-12-16-21(20)23(25)27-18-19(6-3)14-8-5-2/h4,11-12,15-16,19H,1,5-10,13-14,17-18H2,2-3H3/t19-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCC[C@@H](COC(=O)c1ccccc1C(=O)OCCCCCC=C)CC
Number of atoms61
Net Charge0
Forcefieldmultiple
Molecule ID367111
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 Time0:10:23 (hh:mm:ss)

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