| CHEMBL5185533_p7 (2527323) |
| Formula | C27H37N4O2 |
| MW | 449.62 |
| InChIKey | WTVFZRPRTQTPHI-ICHHDGSGNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 70 |
| Number_Heavy_Atoms | 33 |
| Number_Rings | 3 |
| Number_Bonds | 72 |
| Rotat_Bonds | 13 |
| Unbranched_Chain | 6 |
| Chiral_Centers | 0 |
| ONatoms | 6 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 5.27 |
| logP | 3.3473 |
| PSA | 62.8 |
| MR | 138.522 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 116.3586 |
| PM7_Total_Energy_ev | -5144.26182 |
| PM7_Electronic_Energy_ev | -52320.01954 |
| PM7_Dipole_Debye | 14.32318 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.974 |
| PM7_LUMO_Energy_ev | -3.339 |
| PM7_COSMO_Area_square_ang | 448.31 |
| PM7_COSMO_Volue_cubic_ang | 602.44 |
| PM7_Electron_Affinity_ev | 3.339 |
| PM7_Ionization_Energy_ev | 10.974 |
| PM7_Energy_Gap_ev | 7.635 |
| PM7_Global_Hardness_ev | 3.8175 |
| PM7_Global_Softness_ev | 0.26195153896529144 |
| PM7_Chemical_Potential_ev | -7.1565 |
| PM7_Electronigativity_ev | 7.1565 |
| PM7_Back_Donation_Energy_ev | -0.954375 |
| PM7_Electrophilicity_ev | 6.7079885068762275 |
| OPENEYE_Name | (~{R})-[2-(dimethylamino)phenyl]methyl-ethyl-[6-[3-(2-hydroxyphenyl)-6-oxo-pyridazin-1-yl]hexyl]ammonium |
| SMILES | c1ccc(c(c1)c2ccc(=O)n(n2)CCCCCC[NH+](Cc3ccccc3N(C)C)CC)O |
| Canonical_SMILES | CC[N@@H+](Cc1ccccc1N(C)C)CCCCCCn1nc(ccc1=O)c1ccccc1O |
| InChI | 1/C27H36N4O2/c1-4-30(21-22-13-7-9-15-25(22)29(2)3)19-11-5-6-12-20-31-27(33)18-17-24(28-31)23-14-8-10-16-26(23)32/h7-10,13-18,32H,4-6,11-12,19-21H2,1-3H3/p+1/fC27H37N4O2/h30H/q+1 |
| InChI_3D | 1S/C27H36N4O2/c1-4-30(21-22-13-7-9-15-25(22)29(2)3)19-11-5-6-12-20-31-27(33)18-17-24(28-31)23-14-8-10-16-26(23)32/h7-10,13-18,32H,4-6,11-12,19-21H2,1-3H3/p+1 |
| AuxInfo | 1/1/N:17,18,19,26,22,21,2,1,3,4,24,23,6,5,7,8,13,14,27,25,20,10,9,15,11,12,16,28,30,31,29,33,32/E:(2,3)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;d13;s9s13;s14;;;;s10;;s21;s21;s22;s23;s17;s24;d15;s16s25s28;s11s18s19;s20s26s27;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s33;s31;/rC:3.4679,-.0008,0;8.5001,3.1381,0;9.0051,4.0013,0;3.4723,-1.0008,0;2.6025,.5004,0;7.5,3.1382,0;8.5051,4.8733,0;2.6026,-1.5048,0;1.7327,-.0036,0;7,4.0102,0;7.5,4.8822,0;1.7284,-1.0087,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;5,2.0102,0;7.5051,6.6142,0;6.0026,5.7526,0;6,4.0102,0;1,4.0102,0;2,4.0102,0;0,4.0102,0;3,4.0102,0;0,3.0102,0;5,3.0102,0;4,4.0102,0;.8674,1.5027,0;0,2.0102,0;7.0026,5.7497,0;5,4.0102,0;-1.7349,2.0002,0;.8631,-1.5101,0;3.9005,.2499,0;8.7488,2.7044,0;9.5051,3.9991,0;3.9061,-1.2495,0;2.6024,1.0004,0;7.2494,2.7056,0;8.7577,5.3048,0;2.6048,-2.0048,0;0,-.5,0;-1.3001,.247,0;4.5,2.0102,0;5.5,2.0102,0;5,1.5102,0;7.9374,6.3629,0;7.0728,6.8655,0;7.7564,7.0465,0;6.004,6.2526,0;6.0011,5.2526,0;5.5026,5.7541,0;6,3.5102,0;6,4.5102,0;1,4.5102,0;1,3.5102,0;2,3.5102,0;2,4.5102,0;-.5,4.0102,0;0,4.5102,0;3,3.5102,0;3,4.5102,0;.5,3.0102,0;-.5,3.0102,0;5.5,3.0102,0;4.5,3.0102,0;4,3.5102,0;4,4.5102,0;.8639,-2.0101,0;5,4.5102,0; |
| Duplicates | CHEMBL5185533_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185533_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185533_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185533_p7.sdf |