C19H21ClFN3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WK1S
FormulaC19H21ClFN3O3
IUPAC InChI Key
QFFGVLORLPOAEC-SNVBAGLBSA-N
IUPAC InChI
InChI=1S/C19H21ClFN3O3/c20-15-16-12(18(25)13(19(26)27)9-24(16)11-4-5-11)7-14(21)17(15)23-6-2-1-3-10(22)8-23/h7,9-11H,1-6,8,22H2,(H,26,27)/t10-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N[C@@H]1CCCCN(C1)c1c(F)cc2c(c1Cl)n(cc(c2=O)C(=O)O)C1CC1
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID1640324
ChEMBL ID 1201760
Clinial Phase (ChEMBL) 4
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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Data

Current Processing StateCompleted
Total Processing Time2:32:06 (hh:mm:ss)

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