| CHEMBL5192344_s0_p0 (2534717) |
| Formula | C24H29NO5 |
| MW | 411.5 |
| InChIKey | MDIXRLYKQCVGTP-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 59 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 4 |
| Number_Bonds | 62 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 1 |
| ONatoms | 6 |
| HB_Donor | 1 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.33 |
| logP | 4.143 |
| PSA | 68.23 |
| MR | 117.973 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -152.88218 |
| PM7_Total_Energy_ev | -5001.12756 |
| PM7_Electronic_Energy_ev | -41300.03518 |
| PM7_Dipole_Debye | 1.98997 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.741 |
| PM7_LUMO_Energy_ev | -0.967 |
| PM7_COSMO_Area_square_ang | 446.01 |
| PM7_COSMO_Volue_cubic_ang | 494.37 |
| PM7_Electron_Affinity_ev | 0.967 |
| PM7_Ionization_Energy_ev | 8.741 |
| PM7_Energy_Gap_ev | 7.774 |
| PM7_Global_Hardness_ev | 3.887 |
| PM7_Global_Softness_ev | 0.2572678157962439 |
| PM7_Chemical_Potential_ev | -4.854 |
| PM7_Electronigativity_ev | 4.854 |
| PM7_Back_Donation_Energy_ev | -0.97175 |
| PM7_Electrophilicity_ev | 3.030784152302547 |
| OPENEYE_Name | (3~{S})-3-butyl-6-[[2-hydroxy-3-(morpholinomethyl)phenyl]methoxy]-3~{H}-isobenzofuran-1-one |
| SMILES | c1cc(c(c(c1)COc2ccc3c(c2)C(=O)OC3CCCC)O)CN4CCOCC4 |
| Canonical_SMILES | CCCC[C@@H]1OC(=O)c2c1ccc(c2)OCc1cccc(c1O)CN1CCOCC1 |
| InChI | 1/C24H29NO5/c1-2-3-7-22-20-9-8-19(14-21(20)24(27)30-22)29-16-18-6-4-5-17(23(18)26)15-25-10-12-28-13-11-25/h4-6,8-9,14,22,26H,2-3,7,10-13,15-16H2,1H3 |
| InChI_3D | 1S/C24H29NO5/c1-2-3-7-22-20-9-8-19(14-21(20)24(27)30-22)29-16-18-6-4-5-17(23(18)26)15-25-10-12-28-13-11-25/h4-6,8-9,14,22,26H,2-3,7,10-13,15-16H2,1H3/t22-/m0/s1 |
| AuxInfo | 1/0/N:19,23,24,1,3,4,22,5,2,14,15,16,17,6,20,21,9,10,11,8,7,18,12,13,25,29,26,28,30,27/E:(10,11)(12,13)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s6;s2d7;s3;d4;s5d6;d9s10;s7;;;s14;s15;s8;;s9;s10;s18;s19;s22s23;s14s15s20;d13;s13s18;s16s17;s12;s11s21;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;/rC:-.0046,-3.9976,0;6.0705,-4.5309,0;-.0045,-2.9975,0;.8586,-4.5026,0;5.1944,-5.0247,0;4.333,-3.5173,0;5.1993,-3.0178,0;6.0692,-3.5252,0;.8675,-2.4975,0;1.7306,-4.0026,0;4.3256,-4.5179,0;1.7395,-2.9975,0;5.413,-2.0336,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;6.8204,-2.8546,0;9.5954,-6.7097,0;.8675,-1.4975,0;2.5936,-4.5077,0;7.8428,-4.2749,0;9.0112,-5.8981,0;8.427,-5.0865,0;.8675,-.4975,0;4.7472,-1.2875,0;6.4151,-1.9328,0;.8675,1.5129,0;2.607,-2.5001,0;3.4567,-5.0128,0;-.4383,-4.2463,0;6.5024,-4.7829,0;-.4371,-2.7469,0;.8564,-5.0026,0;5.1907,-5.5247,0;3.9009,-3.2656,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;7.2546,-2.6066,0;9.1896,-7.0018,0;10.0012,-6.4176,0;9.8875,-7.1155,0;.3675,-1.4975,0;1.3675,-1.4975,0;2.8462,-4.0762,0;2.3411,-4.9392,0;7.437,-4.567,0;8.2486,-3.9828,0;9.417,-5.606,0;8.6054,-6.1902,0;8.0212,-5.3786,0;8.8328,-4.7944,0;2.6084,-2.0001,0; |
| Duplicates | CHEMBL5192344_s0_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192344_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192344_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192344_s0_p0.sdf |