C22H24ClFN4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)D2WE
FormulaC22H24ClFN4O3
IUPAC InChI Key
FPUUSYOAPOKWJE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H25ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14,16,27H,2,5-10H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC1=CC2=[N]=[CH]=[N]=C([C@@H]2C=C1OCCCN1CCOCC1)Nc1ccc(c(c1)Cl)F
Number of atoms55
Net Charge0
Forcefieldmultiple
Molecule ID573487
ChEMBL ID 939
Clinial Phase (ChEMBL) 4
Visibility Public
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1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time11 days, 7:26:02 (hh:mm:ss)

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