Vorapaxar | C29H33FN2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F55E
FormulaC29H33FN2O4
IUPAC InChI Key
JARUXLMKBCEEGA-KHROFGAISA-N
IUPAC InChI
InChI=1S/C29H34FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,19-20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,19?,20+,23-,24-,25+,26-,27+/m1/s1
IUPAC Name
Common NameVorapaxar
Canonical SMILES (Daylight)
CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]1[C@H]([C@H]2/C=C/C2=[N]=C[C@@H](C=C2)c2cccc(c2)F)[C@H](OC1=O)C
Number of atoms69
Net Charge0
Forcefieldmultiple
Molecule ID1249950
ChemSpider ID8252668
ChEMBL ID 493982
Clinical Phase (ChEMBL) 4
PDB hetId VPX
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time0:03:47 (hh:mm:ss)

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