| CHEMBL5197791_m1_p7 (2540685) |
| Formula | C22H38N4O |
| MW | 374.57 |
| InChIKey | KQBNRBZZZOPMOF-VBMRCBDGNA-P |
| Entry_Date | 2023-09-01 |
| Net_Charge | 2 |
| Number_Atoms | 65 |
| Number_Heavy_Atoms | 27 |
| Number_Rings | 2 |
| Number_Bonds | 66 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 10 |
| Chiral_Centers | 1 |
| ONatoms | 5 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 6.16 |
| logP | 3.7249 |
| PSA | 94.2 |
| MR | 115.28 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 354.63087 |
| PM7_Total_Energy_ev | -4238.74969 |
| PM7_Electronic_Energy_ev | -34502.06012 |
| PM7_Dipole_Debye | 63.74153 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -13.003 |
| PM7_LUMO_Energy_ev | -7.033 |
| PM7_COSMO_Area_square_ang | 478.35 |
| PM7_COSMO_Volue_cubic_ang | 511.39 |
| PM7_Electron_Affinity_ev | 7.033 |
| PM7_Ionization_Energy_ev | 13.003 |
| PM7_Energy_Gap_ev | 5.97 |
| PM7_Global_Hardness_ev | 2.985 |
| PM7_Global_Softness_ev | 0.33500837520938026 |
| PM7_Chemical_Potential_ev | -10.018 |
| PM7_Electronigativity_ev | 10.018 |
| PM7_Back_Donation_Energy_ev | -0.74625 |
| PM7_Electrophilicity_ev | 16.810774539363486 |
| OPENEYE_Name | [(1~{S})-4-azaniumyl-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]butyl]ammonium |
| SMILES | c1cc(ccc1c2nc(on2)C(CCC[NH3+])[NH3+])CCCCCCCCCC |
| Canonical_SMILES | CCCCCCCCCCc1ccc(cc1)c1noc(n1)[C@H](CCC[NH3+])[NH3+] |
| InChI | 1/C22H36N4O/c1-2-3-4-5-6-7-8-9-11-18-13-15-19(16-14-18)21-25-22(27-26-21)20(24)12-10-17-23/h13-16,20H,2-12,17,23-24H2,1H3/p+2/fC22H38N4O/h23-24H/q+2 |
| InChI_3D | 1S/C22H36N4O/c1-2-3-4-5-6-7-8-9-11-18-13-15-19(16-14-18)21-25-22(27-26-21)20(24)12-10-17-23/h13-16,20H,2-12,17,23-24H2,1H3/p+2/t20-/m0/s1 |
| AuxInfo | 1/1/N:9,11,13,15,17,18,16,14,12,19,10,20,3,4,1,2,21,6,5,22,7,8,25,26,23,24,27/E:(13,14)(15,16)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6;s9;s10;s11;s12;s13;s14;s15;s16s17;;s19;s19;s8s20;s7d8;d7;s21;s22;s8s24;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s25;s26;s26;s25;s26;/rC:.1763,-1.7216,0;1.5812,-.7035,0;.7662,-2.5356,0;2.171,-1.5174,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;7.6346,-10.5349,0;2.3533,-3.2473,0;7.0478,-9.7251,0;2.9401,-4.057,0;6.461,-8.9154,0;3.527,-4.8668,0;5.8742,-8.1057,0;4.1138,-5.6765,0;5.2874,-7.296,0;4.7006,-6.4862,0;-1.6419,3.1628,0;-1.9506,2.2116,0;-2.5931,3.4714,0;-2.2592,1.2604,0;-1.0015,0,0;.3118,.9518,0;-3.5443,3.78,0;-3.2104,1.5691,0;-.5007,1.5426,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;7.2298,-10.8283,0;8.0395,-10.2414,0;7.928,-10.9397,0;1.9485,-3.5407,0;2.7582,-2.9539,0;7.4527,-9.4317,0;6.6429,-10.0185,0;2.5353,-4.3505,0;3.345,-3.7636,0;6.8659,-8.622,0;6.0561,-9.2088,0;3.1221,-5.1602,0;3.9318,-4.5734,0;6.2791,-7.8123,0;5.4693,-8.3991,0;3.7089,-5.9699,0;4.5186,-5.3831,0;5.6922,-7.0025,0;4.8825,-7.5894,0;4.2957,-6.7796,0;5.1054,-6.1928,0;-1.1663,3.0085,0;-1.4876,3.6384,0;-1.475,2.0573,0;-2.4261,2.3659,0;-2.7474,2.9958,0;-2.4388,3.947,0;-2.4135,.7848,0;-3.6986,3.3045,0;-3.39,4.2556,0;-3.3647,1.0935,0;-3.0561,2.0446,0;-4.0199,3.9344,0;-3.686,1.7234,0; |
| Duplicates | CHEMBL5197791_m1_p7;CHEMBL5222409_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197791_m1_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197791_m1_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197791_m1_p7.sdf |