| CHEMBL5199927_m2 (2542920) |
| Formula | C31H34OP |
| MW | 453.58 |
| InChIKey | UKJGGJGXHYZJSL-UHFFFAOYNA-N |
| Entry_Date | 2023-10-01 |
| Net_Charge | 1 |
| Number_Atoms | 67 |
| Number_Heavy_Atoms | 33 |
| Number_Rings | 4 |
| Number_Bonds | 70 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 8 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 8.91 |
| logP | 6.4101 |
| PSA | 22.82 |
| MR | 145.426 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 154.24352 |
| PM7_Total_Energy_ev | -4730.91664 |
| PM7_Electronic_Energy_ev | -47852.37918 |
| PM7_Dipole_Debye | 7.71024 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.526 |
| PM7_LUMO_Energy_ev | -3.459 |
| PM7_COSMO_Area_square_ang | 439.34 |
| PM7_COSMO_Volue_cubic_ang | 606.19 |
| PM7_Electron_Affinity_ev | 3.459 |
| PM7_Ionization_Energy_ev | 11.526 |
| PM7_Energy_Gap_ev | 8.067 |
| PM7_Global_Hardness_ev | 4.0335 |
| PM7_Global_Softness_ev | 0.24792363951902813 |
| PM7_Chemical_Potential_ev | -7.4925 |
| PM7_Electronigativity_ev | 7.4925 |
| PM7_Back_Donation_Energy_ev | -1.008375 |
| PM7_Electrophilicity_ev | 6.958913629602082 |
| OPENEYE_Name | triphenyl-[5-(2-phenylethoxy)pentyl]phosphonium |
| SMILES | c1ccc(cc1)CCOCCCCC[P+](c2ccccc2)(c3ccccc3)c4ccccc4 |
| Canonical_SMILES | C(OCCc1ccccc1)CCCCP(c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | 1/C31H34OP/c1-6-16-28(17-7-1)24-26-32-25-14-5-15-27-33(29-18-8-2-9-19-29,30-20-10-3-11-21-30)31-22-12-4-13-23-31/h1-4,6-13,16-23H,5,14-15,24-27H2/q+1 |
| InChI_3D | 1S/C31H35OP/c1-6-16-28(17-7-1)24-26-32-25-14-5-15-27-33(29-18-8-2-9-19-29,30-20-10-3-11-21-30)31-22-12-4-13-23-31/h1-4,6-13,16-23,33H,5,14-15,24-27H2 |
| AuxInfo | 1/0/N:1,2,3,4,26,5,6,7,8,9,10,11,12,27,28,13,14,15,16,17,18,19,20,25,30,29,31,21,22,23,24,32,33/E:(2,3,4)(6,7)(8,9,10,11,12,13)(16,17)(18,19,20,21,22,23)(29,30,31)/CRV:33+1/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;s21;;s26;s26;s25;s27;s28;s29s30;s22s23s24s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/rC:;0,14.7708,0;3.7604,11.0104,0;-3.7604,11.0104,0;-.8675,.4975,0;.8675,.4975,0;.8675,14.2733,0;-.8675,14.2733,0;3.2629,10.1429,0;3.2629,11.8779,0;-3.2629,11.8779,0;-3.2629,10.1429,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,13.2681,0;-.8675,13.2681,0;2.2577,10.1429,0;2.2577,11.8779,0;-2.2577,11.8779,0;-2.2577,10.1429,0;0,2.0104,0;0,12.7604,0;1.75,11.0104,0;-1.75,11.0104,0;0,3.0104,0;0,8.0104,0;0,7.0104,0;0,9.0104,0;0,4.0104,0;0,6.0104,0;0,10.0104,0;0,5.0104,0;0,11.0104,0;0,-.5,0;0,15.2708,0;4.2604,11.0104,0;-4.2604,11.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,14.5239,0;-1.3001,14.5239,0;3.5135,9.7102,0;3.5135,12.3105,0;-3.5135,12.3105,0;-3.5135,9.7102,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,13.0194,0;-1.3012,13.0194,0;2.009,9.7092,0;2.009,12.3116,0;-2.009,12.3116,0;-2.009,9.7092,0;-.5,3.0104,0;.5,3.0104,0;-.5,8.0104,0;.5,8.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,9.0104,0;.5,9.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,10.0104,0;.5,10.0104,0; |
| Duplicates | CHEMBL5199927_m2;CHEMBL5222514 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199927_m2.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199927_m2.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199927_m2.sdf |