C35H58O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UVHH
FormulaC35H58O4
IUPAC InChI Key
UJLJKVUHMYUERC-NNTRSMLQSA-N
IUPAC InChI
InChI=1S/C35H58O4/c1-34-23-21-27(36)25-26(34)17-18-28-29-19-20-31(35(29,2)24-22-30(28)34)32(37)15-13-11-9-7-5-3-4-6-8-10-12-14-16-33(38)39/h26,28-31H,3-25H2,1-2H3,(H,38,39)/t26-,28+,29-,30-,31+,34+,35+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CCCCCCCCCCCCCCC(=O)[C@H]1CC[C@@H]2[C@@]1(C)CC[C@H]1[C@@H]2CC[C@@H]2[C@@]1(C)CCC(=O)C2
Number of atoms97
Net Charge0
Forcefieldmultiple
Molecule ID539612
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:05:09 (hh:mm:ss)

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