| CHEMBL111256_s0_p7 (12243) |
| Formula | C18H24N3O5 |
| MW | 362.4 |
| InChIKey | CNIMZQKMKGFYNZ-WXYLZJJPNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 50 |
| Number_Heavy_Atoms | 26 |
| Number_Rings | 2 |
| Number_Bonds | 51 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 5 |
| Chiral_Centers | 1 |
| ONatoms | 8 |
| HB_Donor | 6 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 7 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 6 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -0.37 |
| logP | 0.6865 |
| PSA | 127.66 |
| MR | 98.4536 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -38.43275 |
| PM7_Total_Energy_ev | -4563.82469 |
| PM7_Electronic_Energy_ev | -38522.02816 |
| PM7_Dipole_Debye | 10.77712 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.706 |
| PM7_LUMO_Energy_ev | -3.278 |
| PM7_COSMO_Area_square_ang | 336.6 |
| PM7_COSMO_Volue_cubic_ang | 441.71 |
| PM7_Electron_Affinity_ev | 3.278 |
| PM7_Ionization_Energy_ev | 11.706 |
| PM7_Energy_Gap_ev | 8.428 |
| PM7_Global_Hardness_ev | 4.214 |
| PM7_Global_Softness_ev | 0.23730422401518747 |
| PM7_Chemical_Potential_ev | -7.492 |
| PM7_Electronigativity_ev | 7.492 |
| PM7_Back_Donation_Energy_ev | -1.0535 |
| PM7_Electrophilicity_ev | 6.659950640721405 |
| OPENEYE_Name | [(2~{S})-3-(3,5-dihydroxyphenoxy)-2-hydroxy-propyl]-[2-(phenylcarbamoylamino)ethyl]ammonium |
| SMILES | c1ccc(cc1)NC(=O)NCC[NH2+]CC(COc2cc(cc(c2)O)O)O |
| Canonical_SMILES | O[C@H](COc1cc(O)cc(c1)O)C[NH2+]CCNC(=O)Nc1ccccc1 |
| InChI | 1/C18H23N3O5/c22-14-8-15(23)10-17(9-14)26-12-16(24)11-19-6-7-20-18(25)21-13-4-2-1-3-5-13/h1-5,8-10,16,19,22-24H,6-7,11-12H2,(H2,20,21,25)/p+1/fC18H24N3O5/h19-21H/q+1 |
| InChI_3D | 1S/C18H23N3O5/c22-14-8-15(23)10-17(9-14)26-12-16(24)11-19-6-7-20-18(25)21-13-4-2-1-3-5-13/h1-5,8-10,16,19,22-24H,6-7,11-12H2,(H2,20,21,25)/p+1/t16-/m0/s1 |
| AuxInfo | 1/1/N:1,2,3,4,5,15,14,6,7,8,16,17,9,10,11,18,12,13,21,20,19,23,24,25,22,26/E:(2,3)(4,5)(9,10)(14,15)(22,23)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;s14;;;s16s17;s9s13;s13s14;s15s16;d13;s10;s11;s18;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s23;s24;s25;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;9.5353,6.5052,0;7.8002,6.5053,0;8.6677,8.0078,0;0,2.0104,0;8.6707,6.0027,0;9.5382,7.5052,0;7.7942,7.5104,0;.866,3.5104,0;1.7321,5.0104,0;2.5981,5.5104,0;4.3301,6.5104,0;6.0622,7.5104,0;5.1962,7.0104,0;0,3.0104,0;.866,4.5104,0;3.4641,6.0104,0;1.7321,3.0104,0;8.6721,5.0027,0;10.4049,8.004,0;4.6962,7.8764,0;6.9282,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.9683,6.2552,0;7.3679,6.254,0;8.6691,8.5078,0;1.9821,4.5774,0;1.4821,5.4434,0;2.3481,5.9434,0;2.8481,5.0774,0;4.5801,6.0774,0;4.0801,6.9434,0;5.8122,7.9434,0;6.3122,7.0774,0;5.4462,6.5774,0;-.433,3.2604,0;.433,4.7604,0;3.2141,6.4434,0;9.1055,4.7533,0;10.4057,8.504,0;4.1962,7.8764,0;3.7141,5.5774,0; |
| Duplicates | CHEMBL111256_s0_p7;CHEMBL1201976_m2_s0_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111256_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111256_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111256_s0_p7.sdf |