C21H33O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FYJV
FormulaC21H33O5
IUPAC InChI Key
NZGIZULLTIATQD-XPVACGFISA-N
IUPAC InChI
InChI=1S/C21H34O5/c22-13-5-7-14-12(8-13)9-17(23)21-15-6-4-11(2-1-3-19(25)26)20(15)18(24)10-16(14)21/h11-18,20-24H,1-10H2,(H,25,26)/t11-,12-,13+,14-,15-,16+,17+,18+,20+,21-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]=C(CCC[C@H]1CC[C@H]2[C@@H]1[C@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@@H]1CC[C@H](C2)O)O
Number of atoms59
Net Charge-1
Forcefieldmultiple
Molecule ID328107
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:02:09 (hh:mm:ss)

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Calculated Solvation Free Energy

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