| CHEMBL109617_m2 (10344) |
| Formula | C26H34N4O4 |
| MW | 466.58 |
| InChIKey | IACZLQICPFIZBE-QODGKNAKNA-P |
| Entry_Date | 2023-09-01 |
| Net_Charge | 2 |
| Number_Atoms | 68 |
| Number_Heavy_Atoms | 34 |
| Number_Rings | 3 |
| Number_Bonds | 70 |
| Rotat_Bonds | 10 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 8 |
| HB_Donor | 2 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.65 |
| logP | 2.6776 |
| PSA | 92.34 |
| MR | 131.579 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 208.24759 |
| PM7_Total_Energy_ev | -5564.58053 |
| PM7_Electronic_Energy_ev | -47755.54467 |
| PM7_Dipole_Debye | 0.00492 |
| PM7_Point_Group | C2h |
| PM7_HOMO_Energy_ev | -12.981 |
| PM7_LUMO_Energy_ev | -5.161 |
| PM7_COSMO_Area_square_ang | 506.44 |
| PM7_COSMO_Volue_cubic_ang | 578.92 |
| PM7_Electron_Affinity_ev | 5.161 |
| PM7_Ionization_Energy_ev | 12.981 |
| PM7_Energy_Gap_ev | 7.82 |
| PM7_Global_Hardness_ev | 3.91 |
| PM7_Global_Softness_ev | 0.2557544757033248 |
| PM7_Chemical_Potential_ev | -9.071 |
| PM7_Electronigativity_ev | 9.071 |
| PM7_Back_Donation_Energy_ev | -0.9775 |
| PM7_Electrophilicity_ev | 10.52212800511509 |
| OPENEYE_Name | [3-[[9,10-dioxo-6-[3-(trimethylammonio)propanoylamino]-2-anthryl]amino]-3-oxo-propyl]-trimethyl-ammonium |
| SMILES | c1cc(cc2c1C(=O)c3cc(ccc3C2=O)NC(=O)CC[N+](C)(C)C)NC(=O)CC[N+](C)(C)C |
| Canonical_SMILES | O=C(Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)NC(=O)CC[N+](C)(C)C)CC[N+](C)(C)C |
| InChI | 1/C26H32N4O4/c1-29(2,3)13-11-23(31)27-17-7-9-19-21(15-17)25(33)20-10-8-18(16-22(20)26(19)34)28-24(32)12-14-30(4,5)6/h7-10,15-16H,11-14H2,1-6H3/p+2/fC26H34N4O4/h27-28H/q+2 |
| InChI_3D | 1S/C26H32N4O4/c1-29(2,3)13-11-23(31)27-17-7-9-19-21(15-17)25(33)20-10-8-18(16-22(20)26(19)34)28-24(32)12-14-30(4,5)6/h7-10,15-16H,11-14H2,1-6H3/p+2 |
| AuxInfo | 1/5/N:17,18,19,20,21,22,3,4,1,2,23,24,25,26,5,6,11,12,7,8,9,10,15,16,14,13,27,28,29,30,33,34,32,31/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/F:m/E:m/CRV:29+1,30+1,31-1,32-1/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7s10;s8s9;;;;;;;;;s15;s16;s23;s24;s11s15;s12s16;s17s18s19s25;s20s21s22s26;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:.8679,1.5134,0;4.3422,-.5013,0;0,1.0056,0;5.2158,.0003,0;.8679,-.4978,0;4.3415,1.5149,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;;5.2154,1.0084,0;2.6012,1.5123,0;2.6038,-.4989,0;-.8639,-1.5012,0;6.0824,2.5078,0;-4.3252,-3.5061,0;-2.9586,-3.8702,0;-3.9611,-2.1396,0;9.5478,4.5056,0;8.182,4.8725,0;9.1809,3.1398,0;-1.7292,-2.0025,0;6.9487,3.0073,0;-2.5945,-2.5037,0;7.8151,3.5067,0;-.8653,-.5012,0;6.0817,1.5078,0;-3.4598,-3.0049,0;8.6814,4.0062,0;2.5985,2.5123,0;2.6028,-1.4989,0;.0028,-2,0;5.2167,3.0084,0;.8679,2.0134,0;4.3417,-1.0013,0;-.4337,1.2543,0;5.6486,-.2501,0;.8677,-.9978,0;4.3406,2.0149,0;-4.5758,-3.0735,0;-4.0745,-3.9388,0;-4.7578,-3.7568,0;-3.3913,-4.1208,0;-2.5259,-3.6196,0;-2.708,-4.3029,0;-3.5284,-1.889,0;-4.3937,-2.3902,0;-4.2117,-1.7069,0;9.7975,4.0725,0;9.298,4.9388,0;9.9809,4.7554,0;8.6151,5.1223,0;7.7488,4.6228,0;7.9323,5.3057,0;8.7477,2.8901,0;9.614,3.3896,0;9.4306,2.7067,0;-1.9798,-1.5698,0;-1.4786,-2.4351,0;6.699,3.4405,0;7.1985,2.5741,0;-2.8451,-2.071,0;-2.3439,-2.9363,0;8.0648,3.0736,0;7.5654,3.9399,0;-1.2987,-.2518,0;6.5146,1.2576,0; |
| Duplicates | CHEMBL109617_m2;CHEMBL1180002 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109617_m2.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109617_m2.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109617_m2.sdf |