C22H30F3N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NUMF
FormulaC22H30F3N2O2
IUPAC InChI Key
BPBZFPZZRMNMGS-FQEVSTJZSA-N
IUPAC InChI
InChI=1S/C22H30F3N2O2/c1-2-21(9-4-3-5-10-21)29-17-20(28)16-26-11-13-27(14-12-26)19-8-6-7-18(15-19)22(23,24)25/h1,6-8,15,20,26,28H,3-5,9-14,16-17H2/t20-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C#CC1(CCCCC1)OC[C@H](C[NH]1CCN(CC1)c1cccc(c1)C(F)(F)F)O
Number of atoms59
Net Charge1
Forcefieldmultiple
Molecule ID568886
ChEMBL ID 2107617
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 Time4 days, 12:42:39 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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