| CHEMBL110157_p7_t0 (10961) |
| Formula | C20H25N8O2 |
| MW | 409.47 |
| InChIKey | SRRGSFNTQRGCGR-YYHMEYKTNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 55 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 5 |
| Number_Bonds | 59 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 5 |
| Chiral_Centers | 0 |
| ONatoms | 10 |
| HB_Donor | 3 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.77 |
| logP | 2.6724 |
| PSA | 131.24 |
| MR | 116.248 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 240.82045 |
| PM7_Total_Energy_ev | -4863.93982 |
| PM7_Electronic_Energy_ev | -40918.70459 |
| PM7_Dipole_Debye | 18.0887 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.887 |
| PM7_LUMO_Energy_ev | -4.212 |
| PM7_COSMO_Area_square_ang | 417.54 |
| PM7_COSMO_Volue_cubic_ang | 480.6 |
| PM7_Electron_Affinity_ev | 4.212 |
| PM7_Ionization_Energy_ev | 10.887 |
| PM7_Energy_Gap_ev | 6.675 |
| PM7_Global_Hardness_ev | 3.3375 |
| PM7_Global_Softness_ev | 0.299625468164794 |
| PM7_Chemical_Potential_ev | -7.5495 |
| PM7_Electronigativity_ev | 7.5495 |
| PM7_Back_Donation_Energy_ev | -0.834375 |
| PM7_Electrophilicity_ev | 8.538569325842696 |
| OPENEYE_Name | 7-[4-(1-piperidin-1-ium-4-yltetrazol-5-yl)butoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol |
| SMILES | c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCCc4nnnn4C5CC[NH2+]CC5 |
| Canonical_SMILES | Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCCc1nnnn1C1CC[NH2+]CC1 |
| InChI | 1/C20H24N8O2/c29-20-23-17-12-13-11-15(4-5-16(13)22-19(17)24-20)30-10-2-1-3-18-25-26-27-28(18)14-6-8-21-9-7-14/h4-5,11-12,14,21H,1-3,6-10H2,(H2,22,23,24,29)/p+1/fC20H25N8O2/h21-22,29H/q+1 |
| InChI_3D | 1S/C20H24N8O2/c29-20-23-17-12-13-11-15(4-5-16(13)22-19(17)24-20)30-10-2-1-3-18-25-26-27-28(18)14-6-8-21-9-7-14/h4-5,11-12,14,21H,1-3,6-10H2,(H2,22,23,24,29)/p+1 |
| AuxInfo | 1/1/N:18,19,17,2,1,12,13,14,15,20,3,8,4,16,6,5,9,7,10,11,28,27,24,25,21,22,23,26,29,30/E:(6,7)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;;s12;s13;s12s13;s7;s17;s18;s19;d7;s21;d22;s9d11;d10s11;s7s16s23;s5s10;s14s15;s11;s6s20;s1;s2;s3;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s27;s28;s29;s28;/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;2.4009,-5.9257,0;1.7565,-7.5366,0;3.3342,-6.299,0;2.6899,-7.9099,0;1.6168,-6.5464,0;-.8596,-5.5069,0;-.8611,-4.5069,0;-.8625,-3.5069,0;-.8639,-2.5069,0;-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;3.4834,-7.293,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;2.0275,-5.5931,0;2.664,-5.5005,0;1.6538,-8.0259,0;1.2568,-7.5199,0;3.4355,-5.8093,0;3.834,-6.3127,0;3.0613,-8.2446,0;2.4255,-8.3343,0;1.3801,-6.1059,0;-1.3596,-5.5076,0;-.3596,-5.5062,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;2.6005,1.0067,0;3.9581,-7.1359,0;6.2735,-.0721,0;3.7188,-7.7341,0; |
| Duplicates | CHEMBL110157_p7_t0;CHEMBL1203045_m2_p7_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110157_p7_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110157_p7_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110157_p7_t0.sdf |