| CHEMBL106994_s0 (7427) |
| Formula | C25H21ClFNO |
| MW | 405.9 |
| InChIKey | NTTRQYICIVZJOG-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 50 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 5 |
| Number_Bonds | 54 |
| 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 | 6.9 |
| logP | 7.3733 |
| PSA | 21.26 |
| MR | 120.547 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -17.99511 |
| PM7_Total_Energy_ev | -4567.6221 |
| PM7_Electronic_Energy_ev | -38962.34894 |
| PM7_Dipole_Debye | 4.99018 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.062 |
| PM7_LUMO_Energy_ev | -0.583 |
| PM7_COSMO_Area_square_ang | 389.65 |
| PM7_COSMO_Volue_cubic_ang | 473.11 |
| PM7_Electron_Affinity_ev | 0.583 |
| PM7_Ionization_Energy_ev | 8.062 |
| PM7_Energy_Gap_ev | 7.479 |
| PM7_Global_Hardness_ev | 3.7395 |
| PM7_Global_Softness_ev | 0.26741542987030353 |
| PM7_Chemical_Potential_ev | -4.3225 |
| PM7_Electronigativity_ev | 4.3225 |
| PM7_Back_Donation_Energy_ev | -0.934875 |
| PM7_Electrophilicity_ev | 2.4981957815215936 |
| OPENEYE_Name | (5~{S})-5-(4-chlorophenyl)-9-fluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline |
| SMILES | c1cc2c(c3c1-c4cc(ccc4OC3c5ccc(cc5)Cl)F)C(=CC(N2)(C)C)C |
| Canonical_SMILES | Clc1ccc(cc1)[C@@H]1Oc2ccc(cc2c2c1c1C(=CC(Nc1cc2)(C)C)C)F |
| InChI | 1/C25H21ClFNO/c1-14-13-25(2,3)28-20-10-9-18-19-12-17(27)8-11-21(19)29-24(23(18)22(14)20)15-4-6-16(26)7-5-15/h4-13,24,28H,1-3H3 |
| InChI_3D | 1S/C25H21ClFNO/c1-14-13-25(2,3)28-20-10-9-18-19-12-17(27)8-11-21(19)29-24(23(18)22(14)20)15-4-6-16(26)7-5-15/h4-13,24,28H,1-3H3/t24-/m0/s1 |
| AuxInfo | 1/0/N:23,24,25,2,3,7,8,6,1,4,5,9,19,20,13,18,17,10,11,15,16,12,14,21,22,29,28,26,27/E:(2,3)(4,5)(6,7)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCCNOFClHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d5;d2;s3;;s1;s9s10;;s2d3;d10s12;s4d12;s5d11;s6d9;s7d8;;s12d19;s13s14;s19;s20;s22;s22;s15s22;s16s21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:2.6175,2.5304,0;5.104,-1.7979,0;3.4764,-2.3991,0;3.4803,3.0415,0;.8777,-.5071,0;;5.4522,-2.7409,0;3.8247,-3.342,0;.8755,1.5228,0;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;4.3609,2.5455,0;1.755,.0051,0;.0014,1.016,0;4.8144,-3.5177,0;6.1038,1.5495,0;5.2358,1.0428,0;3.5115,.0098,0;6.0953,2.5587,0;5.2407,.0428,0;6.6792,4.2084,0;7.8213,2.2697,0;5.2235,3.0515,0;2.6335,-.4996,0;-.8647,1.5158,0;5.1609,-4.4557,0;2.182,2.776,0;5.423,-1.4129,0;2.9838,-2.3139,0;3.4748,3.5415,0;.8788,-1.0071,0;-.4332,-.2496,0;5.9453,-2.8239,0;3.504,-3.7256,0;.874,2.0228,0;6.5385,1.3024,0;4.0033,.1003,0;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 | CHEMBL106994_s0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106994_s0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106994_s0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106994_s0.sdf |