| CHEMBL108069_p0_t0 (8631) |
| Formula | C24H26N4O3S |
| MW | 450.55 |
| InChIKey | KANJADYTBUCFEA-LNNLXFCONA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 58 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 4 |
| Number_Bonds | 61 |
| Rotat_Bonds | 6 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 7 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.4 |
| logP | 5.149 |
| PSA | 95.17 |
| MR | 129.707 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -23.99746 |
| PM7_Total_Energy_ev | -5105.04468 |
| PM7_Electronic_Energy_ev | -46752.00266 |
| PM7_Dipole_Debye | 10.90408 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.188 |
| PM7_LUMO_Energy_ev | -0.662 |
| PM7_COSMO_Area_square_ang | 436.82 |
| PM7_COSMO_Volue_cubic_ang | 535.94 |
| PM7_Electron_Affinity_ev | 0.662 |
| PM7_Ionization_Energy_ev | 8.188 |
| PM7_Energy_Gap_ev | 7.526 |
| PM7_Global_Hardness_ev | 3.763 |
| PM7_Global_Softness_ev | 0.26574541589157585 |
| PM7_Chemical_Potential_ev | -4.425 |
| PM7_Electronigativity_ev | 4.425 |
| PM7_Back_Donation_Energy_ev | -0.94075 |
| PM7_Electrophilicity_ev | 2.601730667020994 |
| OPENEYE_Name | ~{N}-[4-[(~{Z})-[4-[(dimethylamino)methyl]-10~{H}-acridin-9-ylidene]amino]-3-methoxy-phenyl]methanesulfonamide |
| SMILES | c1ccc2c(c1)c(=Nc3ccc(cc3OC)NS(=O)(=O)C)c4cccc(c4[nH]2)CN(C)C |
| Canonical_SMILES | COc1cc(ccc1/N=c1/c2ccccc2[nH]c2c1cccc2CN(C)C)NS(=O)(=O)C |
| InChI | 1/C24H26N4O3S/c1-28(2)15-16-8-7-10-19-23(16)25-20-11-6-5-9-18(20)24(19)26-21-13-12-17(14-22(21)31-3)27-32(4,29)30/h5-14,27H,15H2,1-4H3,(H,25,26)/f/h25H |
| InChI_3D | 1S/C24H26N4O3S/c1-28(2)15-16-8-7-10-19-23(16)25-20-11-6-5-9-18(20)24(19)26-21-13-12-17(14-22(21)31-3)27-32(4,29)30/h5-14,27H,15H2,1-4H3,(H,25,26) |
| AuxInfo | 1/1/N:20,21,22,23,1,2,3,6,4,5,8,9,7,10,24,13,17,11,12,15,14,18,16,19,26,25,27,28,29,30,31,32/E:(1,2)(29,30)/F:m/E:m/CRV:32.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;s2;d7;;d4;s5;d6;s7;d8s11;d12s13;s9d10;s10d14;s11s12;;;;;s13;s14w19;s15s16;s17;s20s21s24;;;s18s22;s23s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s26;s27;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;4.9801,2.6329,0;.8679,-1.5033,0;5.8449,3.1352,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;4.1097,3.1357,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1041,4.1409,0;2.6012,.5067,0;5.2056,-4.0077,0;3.4736,-4.0059,0;2.372,4.1414,0;7.3685,7.0076,0;4.3412,-2.5068,0;2.5965,2.2567,0;2.6038,-1.5046,0;7.3651,5.0076,0;4.3401,-3.5068,0;8.3668,6.0059,0;6.3668,6.0093,0;3.2382,4.6411,0;7.3668,6.0076,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;4.9807,2.1329,0;.8677,-2.0033,0;6.2778,2.8851,0;4.9793,5.1381,0;5.4561,-3.5749,0;4.9552,-4.4404,0;5.6384,-4.2581,0;3.7231,-4.4392,0;3.224,-3.5726,0;3.0403,-4.2555,0;2.6219,3.7083,0;2.1221,4.5744,0;1.9389,3.8915,0;6.8685,7.0085,0;7.8685,7.0067,0;7.3694,7.5076,0;3.8412,-2.5063,0;4.8412,-2.5073,0;2.6033,-2.0046,0;7.7977,4.7568,0; |
| Duplicates | CHEMBL108069_p0_t0;CHEMBL1204317_m2_p0_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108069_p0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108069_p0_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108069_p0_t0.sdf |