| CHEMBL105362_p0_t1 (5561) |
| Formula | C23H33N5O3 |
| MW | 427.55 |
| InChIKey | CKMROKZCLFVFRW-PTQABERSNA-P |
| Entry_Date | 2023-09-01 |
| Net_Charge | 2 |
| Number_Atoms | 64 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 3 |
| Number_Bonds | 66 |
| Rotat_Bonds | 10 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 8 |
| HB_Donor | 5 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 5 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2 |
| logP | -0.4155 |
| PSA | 92.1 |
| MR | 128.018 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 254.16822 |
| PM7_Total_Energy_ev | -5072.85213 |
| PM7_Electronic_Energy_ev | -45341.73106 |
| PM7_Dipole_Debye | 16.2212 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -12.212 |
| PM7_LUMO_Energy_ev | -5.601 |
| PM7_COSMO_Area_square_ang | 465.03 |
| PM7_COSMO_Volue_cubic_ang | 530.44 |
| PM7_Electron_Affinity_ev | 5.601 |
| PM7_Ionization_Energy_ev | 12.212 |
| PM7_Energy_Gap_ev | 6.611 |
| PM7_Global_Hardness_ev | 3.3055 |
| PM7_Global_Softness_ev | 0.3025260928755105 |
| PM7_Chemical_Potential_ev | -8.9065 |
| PM7_Electronigativity_ev | 8.9065 |
| PM7_Back_Donation_Energy_ev | -0.826375 |
| PM7_Electrophilicity_ev | 11.999053433671154 |
| OPENEYE_Name | 2-[[1-[2-(dimethylammonio)ethylamino]-7-methoxy-9-oxo-10~{H}-acridine-4-carbonyl]amino]ethyl-dimethyl-ammonium |
| SMILES | c1cc(c2c(c1C(=O)NCC[NH+](C)C)[nH]c3ccc(cc3c2=O)OC)NCC[NH+](C)C |
| Canonical_SMILES | COc1ccc2c(c1)c(=O)c1c([nH]2)c(ccc1NCC[NH+](C)C)C(=O)NCC[NH+](C)C |
| InChI | 1/C23H31N5O3/c1-27(2)12-10-24-19-9-7-16(23(30)25-11-13-28(3)4)21-20(19)22(29)17-14-15(31-5)6-8-18(17)26-21/h6-9,14,24H,10-13H2,1-5H3,(H,25,30)(H,26,29)/p+2/fC23H33N5O3/h25-28H/q+2 |
| InChI_3D | 1S/C23H31N5O3/c1-27(2)12-10-24-19-9-7-16(23(30)25-11-13-28(3)4)21-20(19)22(29)17-14-15(31-5)6-8-18(17)26-21/h6-9,14,24H,10-13H2,1-5H3,(H,25,30)(H,26,29)/p+2 |
| AuxInfo | 1/1/N:15,16,17,18,19,4,1,2,3,20,21,22,23,5,12,8,6,9,11,7,10,13,14,25,26,24,27,28,29,30,31/E:(1,2)(3,4)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s5;;s1;s2d6;s7d8;s3d7;s4d5;s6s7;s8;;;;;;;;s20;s21;s9s10;s11s20;s14s21;s15s16s22;s17s18s23;d13;d14;s12s19;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;/rC:0,-1.0057,0;4.3422,-1.5068,0;;5.2158,-1.0053,0;4.3415,.5094,0;3.4735,.0022,0;1.7358,0,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;.8679,.5079,0;5.2154,.0028,0;2.6012,.5067,0;.8676,-2.5033,0;-2.2302,2.1419,0;-2.5962,3.5079,0;-.9996,-6.0027,0;.0001,-7.003,0;6.0824,1.5022,0;.0019,2.0079,0;.0011,-4.003,0;-.8642,2.5079,0;.0007,-5.003,0;2.6038,-1.5046,0;.8679,1.5079,0;.0014,-3.003,0;-1.7302,3.0079,0;.0004,-6.003,0;2.5985,1.5067,0;1.7334,-3.0036,0;6.0818,.5022,0;-.4326,-1.2564,0;4.3417,-2.0068,0;-.4337,.2487,0;5.6486,-1.2557,0;4.3406,1.0094,0;-1.7972,1.8919,0;-2.6632,2.3919,0;-2.4802,1.7089,0;-2.8462,3.0749,0;-2.3462,3.9409,0;-3.0292,3.7579,0;-.9994,-5.5027,0;-.9997,-6.5027,0;-1.4996,-6.0025,0;.5001,-7.0032,0;-.4999,-7.0029,0;-.0001,-7.503,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;.2519,2.4409,0;-.2481,1.5749,0;.5011,-4.0032,0;-.4989,-4.0029,0;-1.1142,2.0749,0;-.6142,2.9409,0;-.4993,-5.0029,0;.5007,-5.0032,0;2.6033,-2.0046,0;1.3009,1.7579,0;-.4315,-2.7529,0;-1.4802,3.4409,0;.5004,-6.0032,0; |
| Duplicates | CHEMBL105362_p0_t1;CHEMBL105362_p7_t1 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105362_p0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105362_p0_t1.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105362_p0_t1.sdf |