| CHEMBL104347_s0 (4509) |
| Formula | C26H23ClFNO |
| MW | 419.93 |
| InChIKey | JSHHKDQSFNGJMA-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 53 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 5 |
| Number_Bonds | 57 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 1 |
| ONatoms | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 7.2 |
| logP | 7.6817 |
| PSA | 21.26 |
| MR | 125.513 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -27.73161 |
| PM7_Total_Energy_ev | -4717.75671 |
| PM7_Electronic_Energy_ev | -41589.97543 |
| PM7_Dipole_Debye | 5.37238 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.047 |
| PM7_LUMO_Energy_ev | -0.549 |
| PM7_COSMO_Area_square_ang | 405.43 |
| PM7_COSMO_Volue_cubic_ang | 493.83 |
| PM7_Electron_Affinity_ev | 0.549 |
| PM7_Ionization_Energy_ev | 8.047 |
| PM7_Energy_Gap_ev | 7.498 |
| PM7_Global_Hardness_ev | 3.749 |
| PM7_Global_Softness_ev | 0.2667377967457989 |
| PM7_Chemical_Potential_ev | -4.298 |
| PM7_Electronigativity_ev | 4.298 |
| PM7_Back_Donation_Energy_ev | -0.93725 |
| PM7_Electrophilicity_ev | 2.4636975193384902 |
| OPENEYE_Name | (5~{S})-9-chloro-5-(4-fluoro-3-methyl-phenyl)-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline |
| SMILES | c1cc2c(c3c1-c4cc(ccc4OC3c5ccc(c(c5)C)F)Cl)C(=CC(N2)(C)C)C |
| Canonical_SMILES | Clc1ccc2c(c1)c1ccc3c(c1[C@@H](O2)c1ccc(c(c1)C)F)C(=CC(N3)(C)C)C |
| InChI | 1/C26H23ClFNO/c1-14-11-16(5-8-20(14)28)25-24-18(19-12-17(27)6-10-22(19)30-25)7-9-21-23(24)15(2)13-26(3,4)29-21/h5-13,25,29H,1-4H3 |
| InChI_3D | 1S/C26H23ClFNO/c1-14-11-16(5-8-20(14)28)25-24-18(19-12-17(27)6-10-22(19)30-25)7-9-21-23(24)15(2)13-26(3,4)29-21/h5-13,25,29H,1-4H3/t25-/m0/s1 |
| AuxInfo | 1/0/N:23,24,25,26,2,6,1,5,3,4,8,7,19,14,20,12,18,9,10,17,15,16,11,13,21,22,30,29,27,28/E:(3,4)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCCNOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;d4;;;s1;s7s9;;s2d8;d9s11;s8;s3d11;s4d10;s5d14;s6d7;;s11d19;s12s13;s19;s14;s20;s22;s22;s15s22;s16s21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;/rC:2.6175,2.5304,0;5.104,-1.7979,0;3.4803,3.0415,0;.8777,-.5071,0;5.4522,-2.7409,0;;.8755,1.5228,0;3.4764,-2.3991,0;2.6265,1.5291,0;1.7541,1.0205,0;4.3646,1.54,0;4.1178,-1.6318,0;3.5013,1.0306,0;3.8247,-3.342,0;4.3609,2.5455,0;1.755,.0051,0;4.8144,-3.5177,0;.0014,1.016,0;6.1038,1.5495,0;5.2358,1.0428,0;3.5115,.0098,0;6.0953,2.5587,0;3.1833,-4.1092,0;5.2407,.0428,0;6.6792,4.2084,0;7.8213,2.2697,0;5.2235,3.0515,0;2.6335,-.4996,0;5.1609,-4.4557,0;-.8647,1.5158,0;2.182,2.776,0;5.423,-1.4129,0;3.4748,3.5415,0;.8788,-1.0071,0;5.9453,-2.8239,0;-.4332,-.2496,0;.874,2.0228,0;2.9838,-2.3139,0;6.5385,1.3024,0;4.0033,.1003,0;3.5669,-4.4299,0;2.7997,-3.7885,0;2.8626,-4.4928,0;5.7407,.0453,0;4.7407,.0404,0;5.2431,-.4572,0;6.2079,4.3752,0;7.1506,4.0416,0;6.846,4.6798,0;7.9038,2.7629,0;7.7387,1.7766,0;8.3144,2.1872,0;5.2195,3.5515,0; |
| Duplicates | CHEMBL104347_s0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104347_s0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104347_s0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104347_s0.sdf |