C20H29BF2N2O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UTDJ
FormulaC20H29BF2N2O4S
IUPAC InChI Key
KJTLLJVXTPLFSB-INIZCTEOSA-N
IUPAC InChI
InChI=1S/C20H29BF2N2O4S/c1-12(26)25-16(18(27)24-6)8-7-9-30-17-14(22)10-13(11-15(17)23)21-28-19(2,3)20(4,5)29-21/h10-11,16H,7-9H2,1-6H3,(H,24,27)(H,25,26)/t16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)C)CCCSc1c(F)cc(cc1F)B1OC(C(O1)(C)C)(C)C
Number of atoms59
Net Charge0
Forcefieldmultiple
Molecule ID568922
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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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 Time0:03:07 (hh:mm:ss)

Other conformers for this molecule (1-1 of 1)

Similar compounds (1-1 of 1)

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Experimental Solvation Free Energies (0-0 of 0)

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