| CHEMBL102990_m2_p0_t0 (3095) |
| Formula | C26H31N3O2 |
| MW | 417.55 |
| InChIKey | PCRCGMDJGPWDCM-SREBMQDQNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 62 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 4 |
| Number_Bonds | 65 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 5 |
| HB_Donor | 1 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.03 |
| logP | 4.2198 |
| PSA | 56.67 |
| MR | 129.463 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -21.47689 |
| PM7_Total_Energy_ev | -4760.88871 |
| PM7_Electronic_Energy_ev | -43109.9581 |
| PM7_Dipole_Debye | 4.45151 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.899 |
| PM7_LUMO_Energy_ev | -1.158 |
| PM7_COSMO_Area_square_ang | 450.59 |
| PM7_COSMO_Volue_cubic_ang | 533.45 |
| PM7_Electron_Affinity_ev | 1.158 |
| PM7_Ionization_Energy_ev | 8.899 |
| PM7_Energy_Gap_ev | 7.741 |
| PM7_Global_Hardness_ev | 3.8705 |
| PM7_Global_Softness_ev | 0.258364552383413 |
| PM7_Chemical_Potential_ev | -5.0285 |
| PM7_Electronigativity_ev | 5.0285 |
| PM7_Back_Donation_Energy_ev | -0.967625 |
| PM7_Electrophilicity_ev | 3.2664787818111356 |
| OPENEYE_Name | (8-ethyl-2-hydroxy-6-quinolyl)-[4-[methyl(2-phenylethyl)amino]-1-piperidyl]methanone |
| SMILES | c1ccc(cc1)CCN(C2CCN(CC2)C(=O)c3cc4ccc(nc4c(c3)CC)O)C |
| Canonical_SMILES | CCc1cc(cc2c1nc(O)cc2)C(=O)N1CCC(CC1)N(CCc1ccccc1)C |
| InChI | 1/C26H31N3O2/c1-3-20-17-22(18-21-9-10-24(30)27-25(20)21)26(31)29-15-12-23(13-16-29)28(2)14-11-19-7-5-4-6-8-19/h4-10,17-18,23H,3,11-16H2,1-2H3,(H,27,30)/f/h30H |
| InChI_3D | 1S/C26H31N3O2/c1-3-20-17-22(18-21-9-10-24(30)27-25(20)21)26(31)29-15-12-23(13-16-29)28(2)14-11-19-7-5-4-6-8-19/h4-10,17-18,23H,3,11-16H2,1-2H3,(H,27,30) |
| AuxInfo | 1/1/N:22,23,25,1,2,3,5,6,4,7,24,17,18,26,19,20,9,8,12,13,10,11,21,15,14,16,27,29,28,31,30/E:(5,6)(7,8)(12,13)(15,16)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4d8;s8d9;d5s6;s9;s10d13;s7;s11;;;s17;s18;s17s18;;;s12;s13s22;s24;s14d15;s16s19s20;s21s23s26;d16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s31;/rC:-2.0956,-9.9367,0;-2.741,-9.1728,0;-1.1104,-9.7654,0;2.6039,-.5053,0;-2.3977,-8.2281,0;-.767,-8.8207,0;3.4805,-.0073,0;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;;-1.409,-8.0472,0;.8707,1.5185,0;1.7414,1.0089,0;3.4848,1.0014,0;-1.5143,-.8772,0;-2.3781,-3.3914,0;-.6431,-3.3888,0;-2.3795,-2.3862,0;-.6445,-2.3836,0;-1.5098,-3.8876,0;.8707,3.5185,0;.6004,-5.0535,0;-1.0674,-7.1074,0;.8707,2.5185,0;-.7259,-6.1675,0;2.6125,1.5125,0;-1.5128,-1.8772,0;-.3843,-5.2276,0;-2.381,-.3785,0;4.3535,1.4968,0;-2.2664,-10.4067,0;-3.2333,-9.2606,0;-.7893,-10.1488,0;2.6011,-1.0053,0;-2.7204,-7.8462,0;-.2744,-8.7351,0;3.9121,-.2597,0;.8712,-.9993,0;-.4338,1.2576,0;-2.5475,-3.8618,0;-2.8707,-3.3058,0;-.1507,-3.3018,0;-.4723,-3.8588,0;-2.8717,-2.4747,0;-2.5531,-1.9173,0;-.4724,-1.9142,0;-.1522,-2.4707,0;-1.8303,-4.2714,0;.3707,3.5185,0;1.3707,3.5185,0;.8707,4.0185,0;.5134,-4.5611,0;.6875,-5.5459,0;1.0928,-4.9664,0;-1.5373,-6.9366,0;-.5975,-7.2781,0;.3707,2.5185,0;1.3707,2.5185,0;-1.1958,-5.9967,0;-.2559,-6.3383,0;4.3561,1.9968,0; |
| Duplicates | CHEMBL102990_m2_p0_t0;CHEMBL1179863_p0_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102990_m2_p0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102990_m2_p0_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102990_m2_p0_t0.sdf |