| CHEMBL106448_p0_t0 (6792) |
| Formula | C29H24N4O3 |
| MW | 476.53 |
| InChIKey | PNBKHMOWWWRPBX-UFPRBIJHNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 60 |
| Number_Heavy_Atoms | 36 |
| Number_Rings | 5 |
| Number_Bonds | 64 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 7 |
| HB_Donor | 4 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.32 |
| logP | 6.3607 |
| PSA | 106.58 |
| MR | 142.543 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -14.75342 |
| PM7_Total_Energy_ev | -5516.67225 |
| PM7_Electronic_Energy_ev | -46641.14521 |
| PM7_Dipole_Debye | 4.75718 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.276 |
| PM7_LUMO_Energy_ev | -0.665 |
| PM7_COSMO_Area_square_ang | 494.26 |
| PM7_COSMO_Volue_cubic_ang | 560.07 |
| PM7_Electron_Affinity_ev | 0.665 |
| PM7_Ionization_Energy_ev | 8.276 |
| PM7_Energy_Gap_ev | 7.611 |
| PM7_Global_Hardness_ev | 3.8055 |
| PM7_Global_Softness_ev | 0.2627775587964788 |
| PM7_Chemical_Potential_ev | -4.4705 |
| PM7_Electronigativity_ev | 4.4705 |
| PM7_Back_Donation_Energy_ev | -0.951375 |
| PM7_Electrophilicity_ev | 2.6258534029693865 |
| OPENEYE_Name | 3-[4-[[4-(10~{H}-acridin-9-ylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid |
| SMILES | c1ccc2c(c1)c(=Nc3ccc(cc3)NC(=O)Nc4ccc(cc4)CCC(=O)O)c5ccccc5[nH]2 |
| Canonical_SMILES | O=C(Nc1ccc(cc1)CCC(=O)O)Nc1ccc(cc1)N=c1c2ccccc2[nH]c2c1cccc2 |
| InChI | 1/C29H24N4O3/c34-27(35)18-11-19-9-12-21(13-10-19)31-29(36)32-22-16-14-20(15-17-22)30-28-23-5-1-3-7-25(23)33-26-8-4-2-6-24(26)28/h1-10,12-17H,11,18H2,(H,30,33)(H,34,35)(H2,31,32,36)/f/h31-34H |
| InChI_3D | 1S/C29H24N4O3/c34-27(35)18-11-19-9-12-21(13-10-19)31-29(36)32-22-16-14-20(15-17-22)30-28-23-5-1-3-7-25(23)33-26-8-4-2-6-24(26)28/h1-10,12-17H,11,18H2,(H,30,33)(H,34,35)(H2,31,32,36) |
| AuxInfo | 1/1/N:1,2,3,4,5,6,11,12,7,8,28,13,14,9,10,15,16,29,19,20,23,24,17,18,21,22,26,25,27,30,32,33,31,34,36,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(23,24)(25,26)(34,35)/F:1,2,3,4,5,6,11,12,7,8,28,13,14,9,10,15,16,29,19,20,23,24,17,18,21,22,26,25,27,30,32,33,31,36,34,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(23,24)(25,26)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3;s4;d7;s8;d9;s10;d5;d6;s7d8;s9d10;d11s17;d12s18;s13d14;s15d16;s17s18;;;s19;s26s28;s20d25;s21s22;s23s27;s24s27;d26;d27;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s29;s29;s31;s32;s33;s36;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;8.4356,8.6654,0;6.7006,8.6608,0;4.1042,4.1358,0;4.9757,2.6355,0;.8679,-1.5033,0;4.3422,-1.5068,0;8.4383,7.6602,0;6.7033,7.6556,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;7.5667,9.1606,0;4.1097,3.1357,0;1.7371,-1.0057,0;3.4738,-1.0059,0;7.5721,7.1502,0;5.8481,4.1456,0;2.6012,.5067,0;7.5587,12.1606,0;6.7101,5.6479,0;7.5641,10.1606,0;7.5614,11.1606,0;2.5965,2.2567,0;2.6038,-1.5046,0;7.5748,6.1502,0;6.7128,4.6479,0;8.4234,12.6629,0;5.8427,6.1456,0;6.6914,12.6583,0;-.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;8.8676,8.9172,0;6.2673,8.9103,0;3.6701,4.384,0;4.9763,2.1355,0;.8677,-2.0033,0;4.3417,-2.0068,0;8.8727,7.4127,0;6.2702,7.4057,0;4.9705,5.1407,0;6.2778,2.8903,0;7.0641,10.1593,0;8.0641,10.1619,0;8.0614,11.1619,0;7.0614,11.1593,0;2.6033,-2.0046,0;8.0085,5.9014,0;7.1465,4.3991,0;6.69,13.1583,0; |
| Duplicates | CHEMBL106448_p0_t0;CHEMBL1204324_m2_p0_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106448_p0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106448_p0_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106448_p0_t0.sdf |