(R)-(+)-Felodipine | C18H19Cl2NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5MLR
FormulaC18H19Cl2NO4
IUPAC InChI Key
RZTAMFZIAATZDJ-OAHLLOKOSA-N
IUPAC InChI
InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3/t15-/m1/s1
IUPAC Name
O3-ethyl O5-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Common Name(R)-(+)-Felodipine
Canonical SMILES (Daylight)
CCOC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID353189
ChemSpider ID552518
ChEMBL ID 254609
Clinical Phase (ChEMBL) 4
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time15:17:44 (hh:mm:ss)

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