| CHEMBL103848_s0_p7_t0 (3963) |
| Formula | C20H28N5O5 |
| MW | 418.47 |
| InChIKey | BRIJHGSTOGIUEL-PSOMRLENNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 58 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 2 |
| Number_Bonds | 59 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 2 |
| ONatoms | 10 |
| HB_Donor | 3 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.98 |
| logP | 1.3064 |
| PSA | 156.85 |
| MR | 113.786 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -2.98161 |
| PM7_Total_Energy_ev | -5235.24353 |
| PM7_Electronic_Energy_ev | -43237.84959 |
| PM7_Dipole_Debye | 28.49747 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.616 |
| PM7_LUMO_Energy_ev | -4.103 |
| PM7_COSMO_Area_square_ang | 448.85 |
| PM7_COSMO_Volue_cubic_ang | 507.3 |
| PM7_Electron_Affinity_ev | 4.103 |
| PM7_Ionization_Energy_ev | 10.616 |
| PM7_Energy_Gap_ev | 6.513 |
| PM7_Global_Hardness_ev | 3.2565 |
| PM7_Global_Softness_ev | 0.30707815138952865 |
| PM7_Chemical_Potential_ev | -7.3595 |
| PM7_Electronigativity_ev | 7.3595 |
| PM7_Back_Donation_Energy_ev | -0.814125 |
| PM7_Electrophilicity_ev | 8.31602030554276 |
| OPENEYE_Name | [amino-[[(4~{R})-5-oxo-4-[[(2~{S})-1-(2-oxo-3-phenoxy-propanoyl)pyrrolidine-2-carbonyl]amino]pentyl]amino]methylene]ammonium |
| SMILES | c1ccc(cc1)OCC(=O)C(=O)N2CCCC2C(=O)NC(C=O)CCCNC(=[NH2+])N |
| Canonical_SMILES | O=C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(=O)COc1ccccc1)CCCNC(=[NH2])N |
| InChI | 1/C20H27N5O5/c21-20(22)23-10-4-6-14(12-26)24-18(28)16-9-5-11-25(16)19(29)17(27)13-30-15-7-2-1-3-8-15/h1-3,7-8,12,14,16H,4-6,9-11,13H2,(H,24,28)(H4,21,22,23)/p+1/fC20H28N5O5/h23-24H,21-22H2/q+1 |
| InChI_3D | 1S/C20H28N5O5/c21-20(22)23-10-4-6-14(12-26)24-18(28)16-9-5-11-25(16)19(29)17(27)13-30-15-7-2-1-3-8-15/h1-3,7-8,12,14,16,23H,4-6,9-11,13,21-22H2,(H,24,28)/t14-,16+/m1/s1 |
| AuxInfo | 1/1/N:1,2,3,17,12,18,4,5,13,19,14,7,16,20,6,15,8,10,9,11,21,23,25,24,22,26,27,29,28,30/E:(2,3)(7,8)(21,22)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;;s12;s12;s10s13;s8;;s17;s17;s7s18;d11;s9s14s15;s11;s10s20;s11s19;d7;d8;d9;d10;s6s16;s1;s2;s3;s4;s5;s7;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s24;s25;s21;/rC:-2.98,6.5425,0;-2.9813,5.5425,0;-2.1161,7.0463,0;-2.11,5.0412,0;-1.2448,6.5451,0;-1.2374,5.5399,0;4.8392,-1.5741,0;-.3675,3.0413,0;.4993,2.5426,0;2.9108,.2372,0;1.2984,-4.9199,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.369,4.0413,0;3.1098,-2.9915,0;3.5181,-2.0786,0;2.7014,-3.9043,0;3.9264,-1.1658,0;.712,-4.1099,0;.5008,1.5426,0;.8901,-5.8328,0;3.0136,-.7575,0;2.2931,-4.8171,0;4.942,-2.5688,0;-1.2328,2.54,0;1.3645,3.0439,0;3.7208,.8236,0;-.3706,5.0413,0;-3.4134,6.7918,0;-3.4143,5.2924,0;-2.1176,7.5463,0;-2.1107,4.5412,0;-.8129,6.797,0;5.2443,-1.2809,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;.131,4.042,0;-.869,4.0405,0;2.6533,-2.7873,0;3.5662,-3.1956,0;3.0617,-1.8745,0;3.9745,-2.2828,0;2.245,-3.7001,0;3.1578,-4.1085,0;4.1306,-.7094,0;.2147,-4.1613,0;.3927,-5.8842,0;1.1833,-6.2378,0;2.6085,-1.0507,0;2.5863,-5.2222,0;.9162,-3.6535,0; |
| Duplicates | CHEMBL103848_s0_p7_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103848_s0_p7_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103848_s0_p7_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103848_s0_p7_t0.sdf |