| CHEMBL5188578_s0_p7 (2530560) |
| Formula | C21H27N4O4 |
| MW | 399.47 |
| InChIKey | KPOZXUHYKMGKFF-WSUHRHDONA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 56 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 3 |
| Number_Bonds | 58 |
| Rotat_Bonds | 11 |
| Unbranched_Chain | 7 |
| Chiral_Centers | 0 |
| ONatoms | 8 |
| HB_Donor | 3 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.97 |
| logP | 5.0923 |
| PSA | 120.86 |
| MR | 113.813 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 40.72305 |
| PM7_Total_Energy_ev | -4863.13433 |
| PM7_Electronic_Energy_ev | -38727.5612 |
| PM7_Dipole_Debye | 20.22989 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.961 |
| PM7_LUMO_Energy_ev | -4.071 |
| PM7_COSMO_Area_square_ang | 441.19 |
| PM7_COSMO_Volue_cubic_ang | 476.69 |
| PM7_Electron_Affinity_ev | 4.071 |
| PM7_Ionization_Energy_ev | 10.961 |
| PM7_Energy_Gap_ev | 6.89 |
| PM7_Global_Hardness_ev | 3.445 |
| PM7_Global_Softness_ev | 0.29027576197387517 |
| PM7_Chemical_Potential_ev | -7.516 |
| PM7_Electronigativity_ev | 7.516 |
| PM7_Back_Donation_Energy_ev | -0.86125 |
| PM7_Electrophilicity_ev | 8.198876052249638 |
| OPENEYE_Name | [amino-[4-(1,3-benzodioxole-5-carbonylamino)-2-hexoxy-anilino]methylene]ammonium |
| SMILES | c1cc2c(cc1C(=O)Nc3ccc(c(c3)OCCCCCC)NC(=[NH2+])N)OCO2 |
| Canonical_SMILES | CCCCCCOc1cc(ccc1NC(=[NH2])N)NC(=O)c1ccc2c(c1)OCO2 |
| InChI | 1/C21H26N4O4/c1-2-3-4-5-10-27-18-12-15(7-8-16(18)25-21(22)23)24-20(26)14-6-9-17-19(11-14)29-13-28-17/h6-9,11-12H,2-5,10,13H2,1H3,(H,24,26)(H4,22,23,25)/p+1/fC21H27N4O4/h24-25H,22-23H2/q+1 |
| InChI_3D | 1S/C21H27N4O4/c1-2-3-4-5-10-27-18-12-15(7-8-16(18)25-21(22)23)24-20(26)14-6-9-17-19(11-14)29-13-28-17/h6-9,11-12,25H,2-5,10,13,22-23H2,1H3,(H,24,26) |
| AuxInfo | 1/1/N:16,17,18,19,20,1,2,3,4,21,5,6,15,7,8,9,10,12,11,13,14,22,23,24,25,26,29,27,28/E:(22,23)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s2d6;s3;s4;s5d10;s6d9;s7;;;;s16;s17;s18;s19;s20;d14;s14;s8s13;s9s14;d13;s10s15;s11s15;s12s21;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s25;s22;/rC:;-2.5974,-2.5095,0;-3.4606,-3.0145,0;.868,.5079,0;.868,-1.5037,0;-3.4693,-1.0093,0;0,-1.0058,0;-2.5974,-1.5094,0;-4.3325,-2.5144,0;1.736,0,0;1.736,-1.0071,0;-4.3413,-1.5092,0;-.8653,-1.507,0;-5.8372,-4.3981,0;3.2858,-.5036,0;-5.2259,4.9883,0;-5.2231,3.9883,0;-5.2202,2.9883,0;-5.2173,1.9883,0;-5.2145,.9883,0;-5.2116,-.0117,0;-4.9683,-4.8931,0;-6.7003,-4.9031,0;-1.732,-1.0082,0;-5.843,-3.3981,0;-.8639,-2.507,0;2.6938,.311,0;2.6938,-1.3184,0;-5.2088,-1.0117,0;-.4337,.2487,0;-2.1637,-2.7582,0;-3.4584,-3.5145,0;.868,1.0079,0;.8677,-2.0037,0;-3.4693,-.5093,0;3.6573,-.169,0;3.6574,-.8382,0;-4.7259,4.9897,0;-5.7259,4.9868,0;-5.2273,5.4883,0;-5.723,3.9868,0;-4.7231,3.9897,0;-5.7202,2.9868,0;-4.7202,2.9897,0;-5.7173,1.9868,0;-4.7173,1.9897,0;-5.7145,.9868,0;-4.7145,.9897,0;-5.7116,-.0131,0;-4.7116,-.0103,0;-4.5367,-4.6406,0;-6.6974,-5.4031,0;-7.1347,-4.6556,0;-1.7328,-.5082,0;-6.2774,-3.1506,0;-4.9654,-5.3931,0; |
| Duplicates | CHEMBL5188578_s0_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188578_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188578_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188578_s0_p7.sdf |