| CHEMBL109882_p7 (10655) |
| Formula | C19H32N6O5 |
| MW | 424.5 |
| InChIKey | LCFBXXJFKDZQHQ-OYSUDCQKNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 63 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 2 |
| Number_Bonds | 64 |
| Rotat_Bonds | 11 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 2 |
| ONatoms | 11 |
| HB_Donor | 3 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 11 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -2.22 |
| logP | 1.0805 |
| PSA | 174.12 |
| MR | 122.215 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -175.29117 |
| PM7_Total_Energy_ev | -5359.33527 |
| PM7_Electronic_Energy_ev | -47860.88882 |
| PM7_Dipole_Debye | 16.78894 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.708 |
| PM7_LUMO_Energy_ev | -0.431 |
| PM7_COSMO_Area_square_ang | 422.05 |
| PM7_COSMO_Volue_cubic_ang | 505.13 |
| PM7_Electron_Affinity_ev | 0.431 |
| PM7_Ionization_Energy_ev | 8.708 |
| PM7_Energy_Gap_ev | 8.277 |
| PM7_Global_Hardness_ev | 4.1385 |
| PM7_Global_Softness_ev | 0.24163344206838228 |
| PM7_Chemical_Potential_ev | -4.5695 |
| PM7_Electronigativity_ev | 4.5695 |
| PM7_Back_Donation_Energy_ev | -1.034625 |
| PM7_Electrophilicity_ev | 2.5226930349160326 |
| OPENEYE_Name | (2~{S},3~{R})-3-[3-(diaminomethyleneammonio)propyl]-1-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-4-oxo-azetidine-2-carboxylate |
| SMILES | C1(=O)C(C(N1C(=O)N2CCN(CC2)C(=O)CC(C)(C)C)C(=O)[O-])CCC[NH+]=C(N)N |
| Canonical_SMILES | O=C(N1C(=O)[C@@H]([C@H]1C(=O)O)CCC[NH]=C(N)N)N1CCN(CC1)C(=O)CC(C)(C)C |
| InChI | 1/C19H32N6O5/c1-19(2,3)11-13(26)23-7-9-24(10-8-23)18(30)25-14(16(28)29)12(15(25)27)5-4-6-22-17(20)21/h12,14H,4-11H2,1-3H3,(H,28,29)(H4,20,21,22)/f/h22H,20-21H2 |
| InChI_3D | 1S/C19H33N6O5/c1-19(2,3)11-13(26)23-7-9-24(10-8-23)18(30)25-14(16(28)29)12(15(25)27)5-4-6-22-17(20)21/h12,14,22H,4-11,20-21H2,1-3H3,(H,28,29)/t12-,14+/m1/s1 |
| AuxInfo | 1/1/N:12,13,14,17,16,18,6,7,8,9,15,10,3,11,1,2,4,5,19,24,25,20,22,23,21,28,26,27,30,29/E:(1,2,3)(7,8)(9,10)(20,21)(28,29)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s2s10;;;;s3;s10;s16;s17;s12s13s14s15;d4s18;s1s5s11;s3s6s7;s5s8s9;s4;s4;d1;d2;d3;d5;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s24;s24;s25;s25;s20;/rC:2.6993,2.7538,0;2.251,4.9444,0;.8674,-1.4976,0;7.0806,1.7184,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.9581,3.7196,0;1.9922,3.9784,0;3.4655,-2.9976,0;2.0994,-3.3636,0;3.0994,-1.6316,0;1.7334,-1.9976,0;3.924,3.4608,0;4.8899,3.202,0;5.8558,2.9432,0;2.5994,-2.4976,0;6.8218,2.6844,0;1.7334,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;8.0465,1.4596,0;6.3735,1.0113,0;3.1993,1.8878,0;3.217,5.2032,0;.0014,-1.9976,0;.0014,3.0126,0;1.5439,5.6515,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.0875,4.2026,0;1.5093,4.1079,0;3.7155,-2.5646,0;3.2155,-3.4306,0;3.8985,-3.2476,0;2.5325,-3.6136,0;1.6664,-3.1136,0;1.8494,-3.7966,0;2.6664,-1.3816,0;3.5325,-1.8816,0;3.3495,-1.1986,0;1.4834,-2.4306,0;1.9834,-1.5646,0;4.0534,3.9438,0;3.7946,2.9779,0;5.0193,3.685,0;4.7605,2.719,0;5.9853,3.4262,0;5.7264,2.4602,0;8.4001,1.8132,0;8.1759,.9767,0;6.5029,.5284,0;5.8905,1.1407,0;7.1753,3.0379,0; |
| Duplicates | CHEMBL109882_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109882_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109882_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109882_p7.sdf |