C25H32O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)N42L
FormulaC25H32O3
IUPAC InChI Key
WATHJPOZULTFOU-MXVIHJGJSA-N
IUPAC InChI
InChI=1S/C25H32O3/c1-3-5-19-6-8-20(9-7-19)21-10-16-24(17-11-21)28-25(26)22-12-14-23(15-13-22)27-18-4-2/h10-17,19-20H,3-9,18H2,1-2H3/t19-,20-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)[C@@H]1CC[C@H](CC1)CCC
Number of atoms60
Net Charge0
Forcefieldmultiple
Molecule ID1670814
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time0:04:48 (hh:mm:ss)

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