| CHEMBL102090_s0 (2255) |
| Formula | C21H43N2O5P |
| MW | 434.55 |
| InChIKey | PNDFEJQLAHUEBI-QWOVJGMINA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 73 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 0 |
| Number_Bonds | 72 |
| Rotat_Bonds | 19 |
| Unbranched_Chain | 9 |
| Chiral_Centers | 1 |
| ONatoms | 7 |
| HB_Donor | 2 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.98 |
| logP | 4.6647 |
| PSA | 94.67 |
| MR | 119.958 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -292.19378 |
| PM7_Total_Energy_ev | -5186.8679 |
| PM7_Electronic_Energy_ev | -47942.06944 |
| PM7_Dipole_Debye | 17.70287 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.116 |
| PM7_LUMO_Energy_ev | -0.911 |
| PM7_COSMO_Area_square_ang | 484.62 |
| PM7_COSMO_Volue_cubic_ang | 591.26 |
| PM7_Electron_Affinity_ev | 0.911 |
| PM7_Ionization_Energy_ev | 8.116 |
| PM7_Energy_Gap_ev | 7.205 |
| PM7_Global_Hardness_ev | 3.6025 |
| PM7_Global_Softness_ev | 0.2775850104094379 |
| PM7_Chemical_Potential_ev | -4.5135 |
| PM7_Electronigativity_ev | 4.5135 |
| PM7_Back_Donation_Energy_ev | -0.900625 |
| PM7_Electrophilicity_ev | 2.8274368147120055 |
| OPENEYE_Name | [(2~{R})-2-[[(~{Z})-dec-4-enoyl]amino]-4-methyl-pentyl] 2-(trimethylammonio)ethyl phosphate |
| SMILES | C(=CCCCCC)CCC(=O)NC(CC(C)C)COP(=O)([O-])OCC[N+](C)(C)C |
| Canonical_SMILES | CCCCC/C=CCCC(=O)N[C@H](CC(C)C)CO[P@@](=O)(OCC[N+](C)(C)C)O |
| InChI | 1/C21H43N2O5P/c1-7-8-9-10-11-12-13-14-21(24)22-20(17-19(2)3)18-28-29(25,26)27-16-15-23(4,5)6/h11-12,19-20H,7-10,13-18H2,1-6H3,(H-,22,24,25,26)/f/h22H |
| InChI_3D | 1S/C21H43N2O5P/c1-7-8-9-10-11-12-13-14-21(24)22-20(17-19(2)3)18-28-29(25,26)27-16-15-23(4,5)6/h11-12,19-20H,7-10,13-18H2,1-6H3,(H-,22,24,25,26)/p+1/b12-11-/t20-/m1/s1 |
| AuxInfo | 1/2/N:4,5,6,7,8,9,13,15,14,11,2,1,10,12,17,18,16,19,20,21,3,22,23,25,24,26,27,28,29/E:(2,3)(4,5,6)(25,26)/F:m/E:m/CRV:23+1,25-1/rA:72cCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;;s1;s2;s3s10;s4;s11;s13s14;;;s17;;s5s6s16;s16s19;s3s21;s7s8s9s17;;d3;;s18;s19;s24d26s27s28;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;/rC:;-.5,-.866,0;-1.5,2.5981,0;2,-5.1962,0;-1.7679,5.3301,0;-.4019,4.9641,0;-9.9282,-.5359,0;-8.5622,-.9019,0;-9.5622,.8301,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;1.5,-4.3301,0;.5,-2.5981,0;1,-3.4641,0;-2.134,3.9641,0;-8.1962,.4641,0;-7.3301,.9641,0;-3.866,2.9641,0;-1.2679,4.4641,0;-3,3.4641,0;-2.5,2.5981,0;-9.0622,-.0359,0;-6.0981,2.8301,0;-1,3.4641,0;-5.0981,1.0981,0;-6.4641,1.4641,0;-4.7321,2.4641,0;-5.5981,1.9641,0;.5,0,0;-1,-.866,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-2.201,5.0801,0;-1.3349,5.5801,0;-2.0179,5.7631,0;-.6519,5.3971,0;-.1519,4.5311,0;.0311,5.2141,0;-9.6782,-.9689,0;-10.1782,-.1029,0;-10.3612,-.7859,0;-8.9952,-1.1519,0;-8.1292,-.6519,0;-8.3122,-1.3349,0;-9.9952,.5801,0;-9.1292,1.0801,0;-9.8122,1.2631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-.567,1.9821,0;-1.433,1.4821,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-1.884,3.5311,0;-2.384,4.3971,0;-8.4462,.8971,0;-7.9462,.0311,0;-7.0801,.5311,0;-7.5801,1.3971,0;-4.116,3.3971,0;-3.616,2.5311,0;-1.0179,4.0311,0;-3.25,3.8971,0;-2.75,2.1651,0; |
| Duplicates | CHEMBL102090_s0;CHEMBL4524110_s0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102090_s0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102090_s0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102090_s0.sdf |