2-Methoxyethyl(2E)-3-phenyl-2-propen-1-yl(4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate | C27H28N2O7 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CEWQ
FormulaC27H28N2O7
IUPAC InChI Key
KJEBULYHNRNJTE-HGJFNOKFSA-N
IUPAC InChI
InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3/b11-8+/t25-/m0/s1
IUPAC Name
Common Name2-Methoxyethyl(2E)-3-phenyl-2-propen-1-yl(4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate
Canonical SMILES (Daylight)
COCCOC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)N(=O)=O)C(=O)OC/C=C/c1ccccc1)C
Number of atoms64
Net Charge0
Forcefieldmultiple
Molecule ID313566
ChemSpider ID21178909
ChEMBL ID 452076
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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Topology History

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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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