C20H30O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)AJIT
FormulaC20H30O5
IUPAC InChI Key
IVFQHKSPLSGPBV-GOIOSMFTSA-N
IUPAC InChI
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13-16,19,21-23H,2-3,5-6,8-12H2,1H3,(H,24,25)/b7-4-,17-13-/t15-,16-,19+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(O)CCC/C=C\C[C@H]1/C(=C/C[C@@H](O)CCCCC)/[C@H](O)C=C1O
Number of atoms55
Net Charge-2
Forcefieldmultiple
Molecule ID700858
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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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 Time11:29:05 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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