C23H28F2N6O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MCAU
FormulaC23H28F2N6O4S
IUPAC InChI Key
FBJSFBPSDNFTAE-FNOIDJSQSA-N
IUPAC InChI
InChI=1S/C23H29F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,26,30,32-34H,2,5-7,9-10H2,1H3/t12-,15+,16+,17-,19-,20+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCS[C]1=[N]=C(N[C@@H]2C[C@H]2c2ccc(c(c2)F)F)c2c(=[N]=1)n([nH]n2)[C@@H]1C[C@@H]([C@H]([C@H]1O)O)OCCO
Number of atoms64
Net Charge0
Forcefieldmultiple
Molecule ID302796
ChEMBL ID 398435
Clinial Phase (ChEMBL) 4
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 Time34 days, 22:59:59 (hh:mm:ss)

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