C26H27F6NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZHA6
FormulaC26H27F6NO3
IUPAC InChI Key
HSZMOGJNVRDVTF-KRWDZBQOSA-N
IUPAC InChI
InChI=1S/C26H27F6NO3/c1-35-23-20(25(27,28)29)18-13-17(22(34)19(18)21(24(23)36-2)26(30,31)32)12-15-8-10-33(11-9-15)14-16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3/t17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1c(OC)c(c2c(c1C(F)(F)F)C(=O)[C@H](C2)CC1CCN(CC1)Cc1ccccc1)C(F)(F)F
Number of atoms63
Net Charge0
Forcefieldmultiple
Molecule ID2051301
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:20:05 (hh:mm:ss)

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