C19H26O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2O5B
FormulaC19H26O3
IUPAC InChI Key
PKDWOOHMGORHKU-OAHLLOKOSA-N
IUPAC InChI
InChI=1S/C19H26O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h7-10,13-15H,4-6,11-12H2,1-3H3/t15-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](CCOc1ccc2c(c1)oc(=O)cc2)CCCC(C)C
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID364910
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:

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Data

Current Processing StateCompleted
Total Processing Time10:58:08 (hh:mm:ss)

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