| CHEMBL110164_s0_p0_t1 (10974) |
| Formula | C21H28N3O4 |
| MW | 386.47 |
| InChIKey | HIIDJDRWZXTWHJ-PBSYMTAQNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 56 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 2 |
| Number_Bonds | 57 |
| Rotat_Bonds | 11 |
| Unbranched_Chain | 5 |
| Chiral_Centers | 0 |
| ONatoms | 7 |
| HB_Donor | 2 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.41 |
| logP | 4.0852 |
| PSA | 106.66 |
| MR | 109.984 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 35.57253 |
| PM7_Total_Energy_ev | -4690.02123 |
| PM7_Electronic_Energy_ev | -38102.15648 |
| PM7_Dipole_Debye | 11.76369 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.362 |
| PM7_LUMO_Energy_ev | -4.35 |
| PM7_COSMO_Area_square_ang | 430.31 |
| PM7_COSMO_Volue_cubic_ang | 479.08 |
| PM7_Electron_Affinity_ev | 4.35 |
| PM7_Ionization_Energy_ev | 11.362 |
| PM7_Energy_Gap_ev | 7.012 |
| PM7_Global_Hardness_ev | 3.506 |
| PM7_Global_Softness_ev | 0.2852253280091272 |
| PM7_Chemical_Potential_ev | -7.856 |
| PM7_Electronigativity_ev | 7.856 |
| PM7_Back_Donation_Energy_ev | -0.8765 |
| PM7_Electrophilicity_ev | 8.801588134626355 |
| OPENEYE_Name | (~{E})-[amino-[(3,4,5-trimethoxybenzoyl)amino]methylene]-(4-phenylbutyl)ammonium |
| SMILES | c1ccc(cc1)CCCC[NH+]=C(N)NC(=O)c2cc(c(c(c2)OC)OC)OC |
| Canonical_SMILES | COc1cc(cc(c1OC)OC)C(=O)N/C(=[NH]/CCCCc1ccccc1)/N |
| InChI | 1/C21H27N3O4/c1-26-17-13-16(14-18(27-2)19(17)28-3)20(25)24-21(22)23-12-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H3,22,23,24,25)/p+1/fC21H28N3O4/h23-24H,22H2/q+1 |
| InChI_3D | 1S/C21H28N3O4/c1-26-17-13-16(14-18(27-2)19(17)28-3)20(25)24-21(22)23-12-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,13-14,23H,7-8,11-12,22H2,1-3H3,(H,24,25)/b23-21+ |
| AuxInfo | 1/1/N:15,16,17,1,2,3,19,20,4,5,18,21,6,7,9,8,10,11,12,13,14,22,24,23,25,26,27,28/E:(1,2)(5,6)(9,10)(13,14)(17,18)(26,27)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6;d7;d10s11;s8;;;;;s9;s18;s19;s20;s14;s13s14;w14s21;d13;s10s15;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,10.5079,0;.8675,10.5079,0;0,10.0104,0;0,2.0104,0;-.8675,11.5131,0;.8675,11.5131,0;0,12.0208,0;0,9.0104,0;-.866,7.5104,0;-2.5995,11.508,0;1.7379,13.0105,0;-.866,13.5208,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;-1.7321,7.0104,0;-.866,8.5104,0;0,7.0104,0;.866,8.5104,0;-1.735,12.0105,0;1.735,12.0105,0;0,13.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,10.2573,0;1.3001,10.2573,0;-2.3483,11.0757,0;-2.8508,11.9403,0;-3.0318,11.2567,0;1.2379,13.012,0;2.2379,13.0091,0;1.7394,13.5105,0;-1.116,13.0878,0;-.616,13.9538,0;-1.299,13.7708,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;-2.1651,7.2604,0;-1.7321,6.5104,0;-1.299,8.7604,0;.433,7.2604,0; |
| Duplicates | CHEMBL110164_s0_p0_t1;CHEMBL110164_s0_p7_t0;CHEMBL110164_s0_p7_t1 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110164_s0_p0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110164_s0_p0_t1.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110164_s0_p0_t1.sdf |