| CHEMBL111547_p0_t0 (12587) |
| Formula | C24H32N8O2 |
| MW | 464.57 |
| InChIKey | HBQKKFACQRPHGJ-QXCGLMTINA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 66 |
| Number_Heavy_Atoms | 34 |
| Number_Rings | 5 |
| Number_Bonds | 70 |
| Rotat_Bonds | 10 |
| Unbranched_Chain | 5 |
| 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 | 3.3 |
| logP | 3.4357 |
| PSA | 117.87 |
| MR | 134.608 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 73.03216 |
| PM7_Total_Energy_ev | -5456.81441 |
| PM7_Electronic_Energy_ev | -50013.33041 |
| PM7_Dipole_Debye | 7.48494 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.955 |
| PM7_LUMO_Energy_ev | -1.692 |
| PM7_COSMO_Area_square_ang | 486.26 |
| PM7_COSMO_Volue_cubic_ang | 569.56 |
| PM7_Electron_Affinity_ev | 1.692 |
| PM7_Ionization_Energy_ev | 8.955 |
| PM7_Energy_Gap_ev | 7.263 |
| PM7_Global_Hardness_ev | 3.6315 |
| PM7_Global_Softness_ev | 0.2753683051080821 |
| PM7_Chemical_Potential_ev | -5.3235 |
| PM7_Electronigativity_ev | 5.3235 |
| PM7_Back_Donation_Energy_ev | -0.907875 |
| PM7_Electrophilicity_ev | 3.9019210037174723 |
| OPENEYE_Name | 7-[4-[1-(1-isobutyl-4-piperidyl)tetrazol-5-yl]butoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol |
| SMILES | c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCCc4nnnn4C5CCN(CC5)CC(C)C |
| Canonical_SMILES | CC(CN1CCC(CC1)n1nnnc1CCCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O)C |
| InChI | 1/C24H32N8O2/c1-16(2)15-31-10-8-18(9-11-31)32-22(28-29-30-32)5-3-4-12-34-19-6-7-20-17(13-19)14-21-23(25-20)27-24(33)26-21/h6-7,13-14,16,18H,3-5,8-12,15H2,1-2H3,(H2,25,26,27,33)/f/h25,33H |
| InChI_3D | 1S/C24H32N8O2/c1-16(2)15-31-10-8-18(9-11-31)32-22(28-29-30-32)5-3-4-12-34-19-6-7-20-17(13-19)14-21-23(25-20)27-24(33)26-21/h6-7,13-14,16,18H,3-5,8-12,15H2,1-2H3,(H2,25,26,27,33) |
| AuxInfo | 1/1/N:17,18,20,21,19,2,1,12,13,14,15,23,3,8,22,24,4,16,6,5,9,7,10,11,31,28,29,25,26,27,32,30,33,34/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;;s12;s13;s12s13;;;s7;s19;s20;;s21;s17s18s22;d7;s25;d26;s9d11;d10s11;s7s16s27;s5s10;s14s15s22;s11;s6s23;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;s23;s24;s31;s33;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;-.8582,-6.5069,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;1.6882,-6.1592,0;1.0438,-7.7701,0;2.6215,-6.5325,0;1.9771,-8.1434,0;.9041,-6.7799,0;4.9991,-7.3408,0;5.5562,-8.6407,0;-.8596,-5.5069,0;-.8611,-4.5069,0;-.8625,-3.5069,0;3.6992,-7.8979,0;-.8639,-2.5069,0;4.6277,-8.2693,0;-1.6682,-7.0934,0;-1.3578,-8.0456,0;-.3562,-8.047,0;4.4307,-1.3199,0;4.4313,.3108,0;-.0462,-7.0913,0;2.6012,.5067,0;2.7707,-7.5265,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;1.3148,-5.8267,0;1.9513,-5.734,0;.9411,-8.2595,0;.5441,-7.7535,0;2.7228,-6.0429,0;3.1213,-6.5463,0;2.3486,-8.4782,0;1.7128,-8.5679,0;.6674,-6.3395,0;4.5348,-7.1551,0;5.4633,-7.5265,0;5.1847,-6.8766,0;5.7418,-8.1764,0;5.3705,-9.1049,0;6.0204,-8.8264,0;-1.3596,-5.5076,0;-.3596,-5.5062,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;-.3625,-3.5062,0;-1.3625,-3.5076,0;3.5135,-8.3621,0;3.8849,-7.4337,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;4.442,-8.7335,0;2.6005,1.0067,0;6.2735,-.0721,0; |
| Duplicates | CHEMBL111547_p0_t0;CHEMBL1203042_m2_p0_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111547_p0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111547_p0_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111547_p0_t0.sdf |