| CHEMBL5194386_t0 (2536996) |
| Formula | C25H27N3O3 |
| MW | 417.51 |
| InChIKey | LJYUFSZQVYGDBW-LELJVTLKNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 58 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 4 |
| Number_Bonds | 61 |
| Rotat_Bonds | 6 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 6 |
| HB_Donor | 2 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.43 |
| logP | 4.5853 |
| PSA | 82.53 |
| MR | 125.786 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -67.94545 |
| PM7_Total_Energy_ev | -4879.86427 |
| PM7_Electronic_Energy_ev | -45203.53447 |
| PM7_Dipole_Debye | 4.18395 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.161 |
| PM7_LUMO_Energy_ev | -1.525 |
| PM7_COSMO_Area_square_ang | 410 |
| PM7_COSMO_Volue_cubic_ang | 522.04 |
| PM7_Electron_Affinity_ev | 1.525 |
| PM7_Ionization_Energy_ev | 9.161 |
| PM7_Energy_Gap_ev | 7.636 |
| PM7_Global_Hardness_ev | 3.818 |
| PM7_Global_Softness_ev | 0.26191723415400736 |
| PM7_Chemical_Potential_ev | -5.343 |
| PM7_Electronigativity_ev | 5.343 |
| PM7_Back_Donation_Energy_ev | -0.9545 |
| PM7_Electrophilicity_ev | 3.7385606338397066 |
| OPENEYE_Name | ~{N}-~{tert}-butyl-2-(7-hydroxy-1-oxo-9-phenyl-3~{H}-pyrrolo[3,4-b]quinolin-2-yl)-2-methyl-propanamide |
| SMILES | c1ccc(cc1)c2c3cc(ccc3nc4c2C(=O)N(C4)C(C(=O)NC(C)(C)C)(C)C)O |
| Canonical_SMILES | Oc1ccc2c(c1)c(c1ccccc1)c1c(n2)CN(C1=O)C(C(=O)NC(C)(C)C)(C)C |
| InChI | 1/C25H27N3O3/c1-24(2,3)27-23(31)25(4,5)28-14-19-21(22(28)30)20(15-9-7-6-8-10-15)17-13-16(29)11-12-18(17)26-19/h6-13,29H,14H2,1-5H3,(H,27,31)/f/h27H |
| InChI_3D | 1S/C25H27N3O3/c1-24(2,3)27-23(31)25(4,5)28-14-19-21(22(28)30)20(15-9-7-6-8-10-15)17-13-16(29)11-12-18(17)26-19/h6-13,29H,14H2,1-5H3,(H,27,31) |
| AuxInfo | 1/1/N:21,22,23,19,20,1,2,3,4,5,7,6,8,18,10,14,9,13,15,11,12,16,17,25,24,26,28,27,31,29,30/E:(1,2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;d9s10;s11;s6s9;s7d8;d12;s12;;s15;;;;;;s17s19s20;s21s22s23;d13s15;s16s18s24;s17s25;d16;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;s31;/rC:2.598,-5.265,0;1.7313,-4.7662,0;3.4663,-4.7688,0;1.7328,-3.761,0;3.4678,-3.7636,0;.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;2.6011,-3.2546,0;2.6037,-1.5046,0;3.4722,-1.0081,0;1.7357,0,0;0,-1.0057,0;3.4726,-.0003,0;4.4307,-1.3199,0;7.7734,-.5056,0;4.4313,.3108,0;6.7731,-1.5053,0;6.7737,.4947,0;10.2731,-1.3724,0;9.2734,-.3721,0;9.2728,-2.3721,0;6.7734,-.5053,0;9.2731,-1.3721,0;2.6012,.5067,0;5.0234,-.5047,0;8.2731,-1.3718,0;4.7394,-2.2711,0;8.2737,.3603,0;-.8653,-1.5069,0;2.5973,-5.765,0;1.2982,-5.0162,0;3.8985,-5.0201,0;1.2994,-3.5116,0;3.9019,-3.5155,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;4.2281,.7676,0;4.8644,.5607,0;7.2731,-1.5054,0;6.2731,-1.5051,0;6.7729,-2.0053,0;6.2737,.4949,0;7.2737,.4946,0;6.7739,.9947,0;10.273,-1.8724,0;10.2733,-.8725,0;10.7731,-1.3726,0;9.7734,-.3723,0;8.7734,-.372,0;9.2736,.1279,0;8.7728,-2.372,0;9.7728,-2.3723,0;9.2726,-2.8721,0;8.023,-1.8047,0;-.8646,-2.0069,0; |
| Duplicates | CHEMBL5194386_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194386_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194386_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194386_t0.sdf |