| CHEMBL5191412_p7 (2533731) |
| Formula | C24H27N2O4 |
| MW | 407.49 |
| InChIKey | KZQKDZDBFPECEU-BHKWVIBZNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 5 |
| Number_Bonds | 61 |
| Rotat_Bonds | 7 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 6 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 5.03 |
| logP | 3.5641 |
| PSA | 54.25 |
| MR | 117.267 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 71.86647 |
| PM7_Total_Energy_ev | -4857.63352 |
| PM7_Electronic_Energy_ev | -43571.80376 |
| PM7_Dipole_Debye | 7.33894 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.054 |
| PM7_LUMO_Energy_ev | -3.993 |
| PM7_COSMO_Area_square_ang | 400.69 |
| PM7_COSMO_Volue_cubic_ang | 492.27 |
| PM7_Electron_Affinity_ev | 3.993 |
| PM7_Ionization_Energy_ev | 11.054 |
| PM7_Energy_Gap_ev | 7.061 |
| PM7_Global_Hardness_ev | 3.5305 |
| PM7_Global_Softness_ev | 0.283245999150262 |
| PM7_Chemical_Potential_ev | -7.5235 |
| PM7_Electronigativity_ev | 7.5235 |
| PM7_Back_Donation_Energy_ev | -0.882625 |
| PM7_Electrophilicity_ev | 8.016294044752868 |
| OPENEYE_Name | (~{S})-butyl-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-ethyl-ammonium |
| SMILES | c1cc2c(c3c1cc(nc3)c4cc5c(cc4C[NH+](CC)CCCC)OCO5)OCO2 |
| Canonical_SMILES | CCCC[N@@H+](Cc1cc2OCOc2cc1c1ncc2c(c1)ccc1c2OCO1)CC |
| InChI | 1/C24H26N2O4/c1-3-5-8-26(4-2)13-17-10-22-23(29-14-28-22)11-18(17)20-9-16-6-7-21-24(30-15-27-21)19(16)12-25-20/h6-7,9-12H,3-5,8,13-15H2,1-2H3/p+1/fC24H27N2O4/h26H/q+1 |
| InChI_3D | 1S/C24H26N2O4/c1-3-5-8-26(4-2)13-17-10-22-23(29-14-28-22)11-18(17)20-9-16-6-7-21-24(30-15-27-21)19(16)12-25-20/h6-7,9-12H,3-5,8,13-15H2,1-2H3/p+1 |
| AuxInfo | 1/1/N:18,19,21,23,22,1,2,24,3,5,4,6,20,17,16,7,10,9,8,15,11,13,12,14,25,26,27,29,28,30/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d6s7;d4;d5s9;s2;s4;s5d12;s8d11;s3s9;;;;;s10;s18;s21;s19;s22;s6d15;s20s23s24;s11s16;s12s17;s13s17;s14s16;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:2.6038,-.4989,0;3.4748,.0022,0;.8679,-.4978,0;-.861,-1.5069,0;-2.6016,-.4985,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;-.8653,-.5012,0;-1.7356,.003,0;3.4726,1.0054,0;-1.7356,-2.0034,0;-2.607,-1.4985,0;2.6012,1.5124,0;;3.817,2.5999,0;-2.9482,-3.0919,0;-5.7354,2.7533,0;-.7353,3.7529,0;-1.7355,1.753,0;-4.7354,2.7532,0;-3.7354,2.7531,0;-.7354,2.7529,0;-2.7354,2.7531,0;0,1.0056,0;-1.7354,2.753,0;4.224,1.6775,0;-1.9466,-2.988,0;-3.3565,-2.1712,0;2.814,2.4976,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4283,-1.7575,0;-3.0341,-.2476,0;.8679,2.0134,0;3.7146,3.0893,0;4.293,2.7529,0;-2.8449,-3.5811,0;-3.424,-3.2457,0;-5.7354,2.2533,0;-5.7353,3.2533,0;-6.2354,2.7534,0;-.2353,3.7528,0;-1.2353,3.7529,0;-.7352,4.2529,0;-1.2355,1.7529,0;-2.2355,1.753,0;-4.7353,3.2532,0;-4.7354,2.2532,0;-3.7353,3.2531,0;-3.7354,2.2531,0;-.7354,2.2529,0;-.2354,2.7528,0;-2.7354,2.2531,0;-2.7353,3.2531,0;-1.7353,3.253,0; |
| Duplicates | CHEMBL5191412_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191412_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191412_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191412_p7.sdf |