| CHEMBL110875_s0_p7 (11780) |
| Formula | C25H25N4O5 |
| MW | 461.5 |
| InChIKey | LFCJGDLJVAYZNC-HXTKINSTNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 58 |
| Number_Heavy_Atoms | 34 |
| Number_Rings | 5 |
| Number_Bonds | 62 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 4 |
| ONatoms | 9 |
| HB_Donor | 6 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 8 |
| Lipinski_HB_Donors | 6 |
| Lipinski_HB_Acceptors | 9 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 0.62 |
| logP | -0.9094 |
| PSA | 150.79 |
| MR | 132.408 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 167.04829 |
| PM7_Total_Energy_ev | -5589.9297 |
| PM7_Electronic_Energy_ev | -48769.0607 |
| PM7_Dipole_Debye | 10.36106 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.622 |
| PM7_LUMO_Energy_ev | -7.551 |
| PM7_COSMO_Area_square_ang | 449.68 |
| PM7_COSMO_Volue_cubic_ang | 522.72 |
| PM7_Electron_Affinity_ev | 7.551 |
| PM7_Ionization_Energy_ev | 11.622 |
| PM7_Energy_Gap_ev | 4.071 |
| PM7_Global_Hardness_ev | 2.0355 |
| PM7_Global_Softness_ev | 0.49127978383689513 |
| PM7_Chemical_Potential_ev | -9.5865 |
| PM7_Electronigativity_ev | 9.5865 |
| PM7_Back_Donation_Energy_ev | -0.508875 |
| PM7_Electrophilicity_ev | 22.57454734708917 |
| OPENEYE_Name | (1~{S},2~{S},3~{R},4~{S})-1-[5-(acridin-9-ylamino)benzimidazol-2-ylium-2-yl]pentane-1,2,3,4,5-pentol |
| SMILES | c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc5=N[C+](N=c5c4)C(C(C(C(CO)O)O)O)O |
| Canonical_SMILES | OC[C@@H]([C@H]([C@H]([C@H]([C@H]1N=c2c(=N1)cc(cc2)Nc1c2ccccc2nc2c1cccc2)O)O)O)O |
| InChI | 1/C25H23N4O5/c30-12-20(31)22(32)23(33)24(34)25-28-18-10-9-13(11-19(18)29-25)26-21-14-5-1-3-7-16(14)27-17-8-4-2-6-15(17)21/h1-11,20,22-24,30-34H,12H2,(H,26,27)/q+1/f/h26H |
| InChI_3D | 1S/C25H24N4O5/c30-12-20(31)22(32)23(33)24(34)25-28-18-10-9-13(11-19(18)29-25)26-21-14-5-1-3-7-16(14)27-17-8-4-2-6-15(17)21/h1-11,20,22-25,30-34H,12H2,(H,26,27)/t20-,22+,23+,24+,25-/m0/s1 |
| AuxInfo | 1/1/N:1,2,3,4,5,6,7,8,14,15,16,21,17,9,10,11,12,19,18,23,13,25,24,22,20,29,26,28,27,30,32,34,33,31/E:(1,2)(3,4)(5,6)(7,8)(14,15)(16,17)/F:m/E:m/CRV:25+1/rA:57cCCCCCCCCCCCCCCCCCCCC+CCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;d5;s6;d7s9;s8s10;s9d10;;d14;;s14d16;s16;s15s18;;;s20;s21;s22;s23s24;s11d12;d18s20;d19s20;s13s17;s21;s22;s23;s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s21;s21;s22;s23;s24;s25;s29;s30;s31;s32;s33;s34;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;.2082,2.6236,0;-.6662,3.1203,0;1.0746,4.1283,0;1.0786,3.1276,0;.2099,4.6306,0;-.6617,4.126,0;-1.0025,5.7195,0;-3.5082,10.0463,0;-1.5036,6.5848,0;-3.0071,9.1809,0;-2.0048,7.4502,0;-2.5059,8.3156,0;2.6038,-1.5046,0;-.0007,5.6155,0;-1.4108,4.799,0;2.5965,2.2567,0;-4.0094,10.9116,0;-2.369,6.0837,0;-2.1417,9.6821,0;-1.1394,7.9514,0;-3.3713,7.8144,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;.2103,2.1236,0;-1.0989,2.8697,0;1.5074,4.3786,0;-3.9409,9.7957,0;-3.0755,10.2969,0;-1.0709,6.8354,0;-3.4397,8.9304,0;-2.4374,7.1996,0;-2.0732,8.5661,0;3.0289,2.5078,0;-4.5094,10.911,0;-2.3683,5.5837,0;-2.1424,10.1821,0;-.7061,7.7019,0;-3.8046,8.0638,0; |
| Duplicates | CHEMBL110875_s0_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110875_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110875_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110875_s0_p7.sdf |