| CHEMBL108171_p0_t1 (8738) |
| Formula | C23H30N3O3 |
| MW | 396.51 |
| InChIKey | WRSCNTXTGKDBKY-NCHVIHTENA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 59 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 2 |
| Number_Bonds | 60 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 6 |
| Chiral_Centers | 0 |
| ONatoms | 6 |
| HB_Donor | 2 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 5.47 |
| logP | 3.9136 |
| PSA | 79.36 |
| MR | 120.26 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 122.7638 |
| PM7_Total_Energy_ev | -4665.38008 |
| PM7_Electronic_Energy_ev | -40574.62255 |
| PM7_Dipole_Debye | 16.04068 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -12.458 |
| PM7_LUMO_Energy_ev | -3.796 |
| PM7_COSMO_Area_square_ang | 419.34 |
| PM7_COSMO_Volue_cubic_ang | 510.4 |
| PM7_Electron_Affinity_ev | 3.796 |
| PM7_Ionization_Energy_ev | 12.458 |
| PM7_Energy_Gap_ev | 8.662 |
| PM7_Global_Hardness_ev | 4.331 |
| PM7_Global_Softness_ev | 0.23089355806972986 |
| PM7_Chemical_Potential_ev | -8.127 |
| PM7_Electronigativity_ev | 8.127 |
| PM7_Back_Donation_Energy_ev | -1.08275 |
| PM7_Electrophilicity_ev | 7.625043754329254 |
| OPENEYE_Name | (~{S})-benzyl-ethyl-[5-[[(~{E})-3-(4-nitrophenyl)prop-2-enoyl]amino]pentyl]ammonium |
| SMILES | c1ccc(cc1)C[NH+](CC)CCCCCNC(=O)C=Cc2ccc(cc2)N(=O)=O |
| Canonical_SMILES | CC[N@H+](Cc1ccccc1)CCCCCNC(=O)/C=C/c1ccc(cc1)N(=O)=O |
| InChI | 1/C23H29N3O3/c1-2-25(19-21-9-5-3-6-10-21)18-8-4-7-17-24-23(27)16-13-20-11-14-22(15-12-20)26(28)29/h3,5-6,9-16H,2,4,7-8,17-19H2,1H3,(H,24,27)/p+1/fC23H30N3O3/h24-25H/q+1 |
| InChI_3D | 1S/C23H29N3O3/c1-2-25(19-21-9-5-3-6-10-21)18-8-4-7-17-24-23(27)16-13-20-11-14-22(15-12-20)26(28)29/h3,5-6,9-16H,2,4,7-8,17-19H2,1H3,(H,24,27)/p+1/b16-13+ |
| AuxInfo | 1/1/N:16,22,1,18,2,3,19,20,6,7,4,5,13,8,9,14,21,23,17,10,11,12,15,24,26,25,27,28,29/E:(5,6)(9,10)(11,12)(14,15)(28,29)/F:m/E:m/CRV:26.5/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;w13;s14;;s11;;s18;s18;s19;s16;s20;s15s21;s12;s17s22s23;d15;d25;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-9.4975,6.6099,0;-9.4975,4.8749,0;-.8675,1.5027,0;.8675,1.5027,0;-10.5027,6.6099,0;-10.5027,4.8749,0;-9,5.7424,0;0,2.0104,0;-11.0104,5.7424,0;-8,5.7424,0;-7.5,4.8764,0;-6.5,4.8764,0;2,4.0104,0;0,3.0104,0;-3,4.0104,0;-4,4.0104,0;-2,4.0104,0;-5,4.0104,0;1,4.0104,0;-1,4.0104,0;-6,4.0104,0;-12.0104,5.7424,0;0,4.0104,0;-6,5.7425,0;-12.5104,6.6085,0;-12.5104,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-9.2469,7.0426,0;-9.2469,4.4423,0;-1.3012,1.7514,0;1.3012,1.7514,0;-10.7514,7.0437,0;-10.7514,4.4412,0;-7.75,6.1755,0;-7.75,4.4434,0;2,3.5104,0;2,4.5104,0;2.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-3,3.5104,0;-3,4.5104,0;-4,4.5104,0;-4,3.5104,0;-2,3.5104,0;-2,4.5104,0;-5,4.5104,0;-5,3.5104,0;1,4.5104,0;1,3.5104,0;-1,3.5104,0;-1,4.5104,0;-6.25,3.5774,0;0,4.5104,0; |
| Duplicates | CHEMBL108171_p0_t1;CHEMBL108171_p7_t0;CHEMBL108171_p7_t1 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108171_p0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108171_p0_t1.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108171_p0_t1.sdf |