Molecule Type | heteromolecule |
Residue Name (RNME) | F55E |
Formula | C29H33FN2O4 |
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 Name | Vorapaxar |
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 atoms | 69 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1249950 |
ChemSpider ID | 8252668 |
ChEMBL ID | 493982 |
Clinial Phase (ChEMBL) | 4 |
PDB hetId | VPX |
Visibility | Public |
Molecule Tags |
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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: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 0:03:47 (hh:mm:ss) |
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