| CHEMBL109373_p0_t0 (10060) |
| Formula | C23H30N8O2 |
| MW | 450.54 |
| InChIKey | JFXOBMPINYYVEI-BPGNNJIDNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 63 |
| Number_Heavy_Atoms | 33 |
| Number_Rings | 5 |
| Number_Bonds | 67 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 10 |
| HB_Donor | 2 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.81 |
| logP | 3.0456 |
| PSA | 117.87 |
| MR | 129.801 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 78.39153 |
| PM7_Total_Energy_ev | -5306.87061 |
| PM7_Electronic_Energy_ev | -46115.15242 |
| PM7_Dipole_Debye | 9.92689 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.957 |
| PM7_LUMO_Energy_ev | -1.521 |
| PM7_COSMO_Area_square_ang | 473.75 |
| PM7_COSMO_Volue_cubic_ang | 541.08 |
| PM7_Electron_Affinity_ev | 1.521 |
| PM7_Ionization_Energy_ev | 8.957 |
| PM7_Energy_Gap_ev | 7.436 |
| PM7_Global_Hardness_ev | 3.718 |
| PM7_Global_Softness_ev | 0.2689618074233459 |
| PM7_Chemical_Potential_ev | -5.239 |
| PM7_Electronigativity_ev | 5.239 |
| PM7_Back_Donation_Energy_ev | -0.9295 |
| PM7_Electrophilicity_ev | 3.6911136363636365 |
| OPENEYE_Name | 7-[3-[1-(1-isobutyl-4-piperidyl)tetrazol-5-yl]propoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol |
| SMILES | c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCc4nnnn4C5CCN(CC5)CC(C)C |
| Canonical_SMILES | CC(CN1CCC(CC1)n1nnnc1CCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O)C |
| InChI | 1/C23H30N8O2/c1-15(2)14-30-9-7-17(8-10-30)31-21(27-28-29-31)4-3-11-33-18-5-6-19-16(12-18)13-20-22(24-19)26-23(32)25-20/h5-6,12-13,15,17H,3-4,7-11,14H2,1-2H3,(H2,24,25,26,32)/f/h24,32H |
| InChI_3D | 1S/C23H30N8O2/c1-15(2)14-30-9-7-17(8-10-30)31-21(27-28-29-31)4-3-11-33-18-5-6-19-16(12-18)13-20-22(24-19)26-23(32)25-20/h5-6,12-13,15,17H,3-4,7-11,14H2,1-2H3,(H2,24,25,26,32) |
| AuxInfo | 1/1/N:17,18,20,19,2,1,12,13,14,15,22,3,8,21,23,4,16,6,5,9,7,10,11,30,27,28,24,25,26,31,29,32,33/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;;s12;s13;s12s13;;;s7;s19;;s20;s17s18s21;d7;s24;d25;s9d11;d10s11;s7s16s26;s5s10;s14s15s21;s11;s6s22;s1;s2;s3;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s30;s32;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;-3.8639,-2.5112,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;-3.2826,-5.7703,0;-4.8935,-5.1259,0;-3.6559,-6.7036,0;-5.2668,-6.0593,0;-3.9033,-4.9862,0;-4.4642,-9.0812,0;-5.7641,-9.6383,0;-2.8639,-2.5098,0;-1.8639,-2.5083,0;-5.0213,-7.7813,0;-.8639,-2.5069,0;-5.3927,-8.7098,0;-4.4503,-1.7012,0;-5.4025,-2.0116,0;-5.4039,-3.0133,0;4.4307,-1.3199,0;4.4313,.3108,0;-4.4483,-3.3232,0;2.6012,.5067,0;-4.6499,-6.8528,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-2.9501,-5.3969,0;-2.8574,-6.0334,0;-5.3829,-5.0232,0;-4.8769,-4.6262,0;-3.1663,-6.8049,0;-3.6697,-7.2034,0;-5.6016,-6.4307,0;-5.6913,-5.7949,0;-3.4629,-4.7495,0;-4.2785,-8.6169,0;-4.6499,-9.5454,0;-4,-9.2669,0;-5.2998,-9.824,0;-6.2283,-9.4526,0;-5.9498,-10.1025,0;-2.8632,-3.0098,0;-2.8646,-2.0098,0;-1.8646,-2.0083,0;-1.8632,-3.0083,0;-5.4856,-7.5956,0;-4.5571,-7.967,0;-.3639,-2.5062,0;-.8632,-3.0069,0;-5.8569,-8.5241,0;2.6005,1.0067,0;6.2735,-.0721,0; |
| Duplicates | CHEMBL109373_p0_t0;CHEMBL1203078_m2_p0_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109373_p0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109373_p0_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109373_p0_t0.sdf |