C25H32O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YN8Y
FormulaC25H32O3
IUPAC InChI Key
KBNWUQACYFOFBC-MXVIHJGJSA-N
IUPAC InChI
InChI=1S/C25H32O3/c1-3-4-5-6-19-7-9-20(10-8-19)21-11-17-24(18-12-21)28-25(26)22-13-15-23(27-2)16-14-22/h11-20H,3-10H2,1-2H3/t19-,20-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)OC(=O)c1ccc(cc1)OC
Number of atoms60
Net Charge0
Forcefieldmultiple
Molecule ID1670812
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 Time0:03:52 (hh:mm:ss)

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