| CHEMBL100657_m2_p7 (703) |
| Formula | C24H34N2O4 |
| MW | 414.54 |
| InChIKey | JXOZIJBHXHQWHO-YQQURDEZNA-P |
| Entry_Date | 2023-09-01 |
| Net_Charge | 2 |
| Number_Atoms | 64 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 3 |
| Number_Bonds | 66 |
| Rotat_Bonds | 10 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 6 |
| HB_Donor | 2 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.66 |
| logP | 2.3764 |
| PSA | 92.2 |
| MR | 124.512 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 235.67976 |
| PM7_Total_Energy_ev | -4943.90126 |
| PM7_Electronic_Energy_ev | -45332.51704 |
| PM7_Dipole_Debye | 0.01195 |
| PM7_Point_Group | C2h |
| PM7_HOMO_Energy_ev | -12.264 |
| PM7_LUMO_Energy_ev | -5.77 |
| PM7_COSMO_Area_square_ang | 456.25 |
| PM7_COSMO_Volue_cubic_ang | 528.3 |
| PM7_Electron_Affinity_ev | 5.77 |
| PM7_Ionization_Energy_ev | 12.264 |
| PM7_Energy_Gap_ev | 6.494 |
| PM7_Global_Hardness_ev | 3.247 |
| PM7_Global_Softness_ev | 0.3079765937788728 |
| PM7_Chemical_Potential_ev | -9.017 |
| PM7_Electronigativity_ev | 9.017 |
| PM7_Back_Donation_Energy_ev | -0.81175 |
| PM7_Electrophilicity_ev | 12.520216969510317 |
| OPENEYE_Name | 3-[10-(3-azaniumylpropyl)-2,3,6,7-tetramethoxy-9-anthryl]propylammonium |
| SMILES | c1c2c(cc(c1OC)OC)c(c3cc(c(cc3c2CCC[NH3+])OC)OC)CCC[NH3+] |
| Canonical_SMILES | [NH3+]CCCc1c2cc(OC)c(cc2c(c2c1cc(OC)c(c2)OC)CCC[NH3+])OC |
| InChI | 1/C24H32N2O4/c1-27-21-11-17-15(7-5-9-25)19-13-23(29-3)24(30-4)14-20(19)16(8-6-10-26)18(17)12-22(21)28-2/h11-14H,5-10,25-26H2,1-4H3/p+2/fC24H34N2O4/h25-26H/q+2 |
| InChI_3D | 1S/C24H32N2O4/c1-27-21-11-17-15(7-5-9-25)19-13-23(29-3)24(30-4)14-20(19)16(8-6-10-26)18(17)12-22(21)28-2/h11-14H,5-10,25-26H2,1-4H3/p+2 |
| AuxInfo | 1/1/N:15,16,17,18,21,22,19,20,23,24,1,2,3,4,9,10,5,6,7,8,11,12,13,14,25,26,27,28,29,30/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)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;s3;s4s7;s5d7;s6d8;s1;s2d11;d3;d4s13;;;;;s9;s10;s19;s20;s21;s22;s23;s24;s11s15;s12s16;s13s17;s14s18;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s25;s26;/rC:.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;2.6038,-.4989,0;2.6012,1.5123,0;;0,1.0056,0;5.2158,.0003,0;5.2154,1.0084,0;-.8639,-1.5012,0;-1.732,1.0006,0;6.9479,-.0014,0;6.0824,2.5078,0;2.6029,-1.4989,0;2.5985,2.5123,0;2.6019,-2.4989,0;2.5959,3.5123,0;2.601,-3.4989,0;2.5932,4.5123,0;2.6,-4.4989,0;2.5905,5.5123,0;-.8653,-.5012,0;-.8675,1.5031,0;6.0813,-.5006,0;6.0817,1.5078,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;4.3406,2.0149,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;-1.4808,.5683,0;-1.9833,1.4329,0;-2.1643,.7493,0;7.1974,-.4347,0;6.6983,.4318,0;7.3811,.2482,0;5.5824,2.5082,0;6.5824,2.5075,0;6.0827,3.0078,0;2.1029,-1.4984,0;3.1029,-1.4994,0;2.0985,2.511,0;3.0985,2.5136,0;2.1019,-2.4984,0;3.1019,-2.4994,0;2.0959,3.511,0;3.0959,3.5136,0;2.101,-3.4984,0;3.101,-3.4994,0;2.0932,4.511,0;3.0932,4.5136,0;2.1,-4.4984,0;3.1,-4.4994,0;3.0905,5.5136,0;2.0905,5.511,0;2.5995,-4.9989,0;2.5892,6.0123,0; |
| Duplicates | CHEMBL100657_m2_p7;CHEMBL1198547_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100657_m2_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100657_m2_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100657_m2_p7.sdf |