| CHEMBL111548_s0_p0 (12590) |
| Formula | C20H26N6O5 |
| MW | 430.46 |
| InChIKey | WKMOUBHSDIPQLZ-AZDZFYSLNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 3 |
| Number_Bonds | 59 |
| 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 | 4 |
| Lipinski_HB_Acceptors | 11 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -2.35 |
| logP | 0.7439 |
| PSA | 160.13 |
| MR | 122.186 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -119.33215 |
| PM7_Total_Energy_ev | -5400.27062 |
| PM7_Electronic_Energy_ev | -44477.1007 |
| PM7_Dipole_Debye | 3.61103 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.141 |
| PM7_LUMO_Energy_ev | -0.421 |
| PM7_COSMO_Area_square_ang | 444.64 |
| PM7_COSMO_Volue_cubic_ang | 506.71 |
| PM7_Electron_Affinity_ev | 0.421 |
| PM7_Ionization_Energy_ev | 9.141 |
| PM7_Energy_Gap_ev | 8.72 |
| PM7_Global_Hardness_ev | 4.36 |
| PM7_Global_Softness_ev | 0.22935779816513763 |
| PM7_Chemical_Potential_ev | -4.781 |
| PM7_Electronigativity_ev | 4.781 |
| PM7_Back_Donation_Energy_ev | -1.09 |
| PM7_Electrophilicity_ev | 2.6213258027522937 |
| OPENEYE_Name | (2~{S},3~{R})-1-(4-benzoylpiperazine-1-carbonyl)-3-(3-guanidinopropyl)-4-oxo-azetidine-2-carboxylic acid |
| SMILES | c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)N3C(=O)C(C3C(=O)O)CCCNC(=N)N |
| Canonical_SMILES | NC(=N)NCCC[C@H]1C(=O)N([C@@H]1C(=O)O)C(=O)N1CCN(CC1)C(=O)c1ccccc1 |
| InChI | 1/C20H26N6O5/c21-19(22)23-8-4-7-14-15(18(29)30)26(17(14)28)20(31)25-11-9-24(10-12-25)16(27)13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,29,30)(H4,21,22,23)/f/h21,23,29H,22H2 |
| InChI_3D | 1S/C20H26N6O5/c21-19(22)23-8-4-7-14-15(18(29)30)26(17(14)28)20(31)25-11-9-24(10-12-25)16(27)13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,29,30)(H4,21,22,23)/t14-,15+/m1/s1 |
| AuxInfo | 1/1/N:1,2,3,19,4,5,18,20,12,13,14,15,6,16,17,8,7,9,10,11,21,25,26,23,24,22,28,27,29,31,30/E:(2,3)(5,6)(9,10)(11,12)(21,22)(29,30)/F:1,2,3,19,4,5,18,20,12,13,14,15,6,16,17,8,7,9,10,11,21,25,26,23,24,22,28,27,31,29,30/E:(2,3)(5,6)(9,10)(11,12)/rA:57cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;;;;;s12;s13;s7;s9s16;s16;s18;s19;w10;s7s11s17;s8s12s13;s11s14s15;s10;s10s20;d7;d8;d9;d11;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s25;s25;s26;s31;/rC:-2.3892,-3.3778,0;-2.3921,-2.3778,0;-1.5246,-3.8803,0;-1.5216,-1.8752,0;-.6541,-3.3777,0;-.6481,-2.3726,0;2.6993,2.7538,0;.8674,-1.4976,0;2.251,4.9444,0;7.5289,3.3915,0;.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;3.924,3.4608,0;4.8899,3.202,0;5.8558,2.9432,0;8.4948,3.1327,0;1.7334,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;7.2701,4.3574,0;6.8218,2.6844,0;3.1993,1.8878,0;1.7334,-1.9976,0;1.5439,5.6515,0;.0014,3.0126,0;3.217,5.2032,0;-2.8222,-3.6278,0;-2.8255,-2.1284,0;-1.5253,-4.3803,0;-1.5231,-1.3752,0;-.2218,-3.629,0;-.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;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;8.6242,2.6497,0;6.7871,4.4868,0;7.6236,4.711,0;6.9512,2.2014,0;3.3464,5.6861,0; |
| Duplicates | CHEMBL111548_s0_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111548_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111548_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111548_s0_p0.sdf |