| CHEMBL104910_s0_p7 (5103) |
| Formula | C22H32NO2 |
| MW | 342.5 |
| InChIKey | XMNXGHNJPGMCKG-AROQRFGFNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 25 |
| Number_Rings | 2 |
| Number_Bonds | 58 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 5 |
| Chiral_Centers | 1 |
| ONatoms | 3 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.5 |
| logP | 2.3418 |
| PSA | 41.74 |
| MR | 104.959 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 97.12774 |
| PM7_Total_Energy_ev | -3903.94458 |
| PM7_Electronic_Energy_ev | -35425.41979 |
| PM7_Dipole_Debye | 12.84932 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -12.105 |
| PM7_LUMO_Energy_ev | -3.444 |
| PM7_COSMO_Area_square_ang | 367.28 |
| PM7_COSMO_Volue_cubic_ang | 458.87 |
| PM7_Electron_Affinity_ev | 3.444 |
| PM7_Ionization_Energy_ev | 12.105 |
| PM7_Energy_Gap_ev | 8.661 |
| PM7_Global_Hardness_ev | 4.3305 |
| PM7_Global_Softness_ev | 0.23092021706500404 |
| PM7_Chemical_Potential_ev | -7.7745 |
| PM7_Electronigativity_ev | 7.7745 |
| PM7_Back_Donation_Energy_ev | -1.082625 |
| PM7_Electrophilicity_ev | 6.978738049878767 |
| OPENEYE_Name | (~{R})-[(7~{R})-7-cyclohexyl-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]-ethyl-methyl-ammonium |
| SMILES | C(#CC[NH+](C)CC)CCC(=O)C(c1ccccc1)(C2CCCCC2)O |
| Canonical_SMILES | CC[N@H+](CC#CCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O)C |
| InChI | 1/C22H31NO2/c1-3-23(2)18-12-6-11-17-21(24)22(25,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4,7-8,13-14,20,25H,3,5,9-11,15-18H2,1-2H3/p+1/fC22H32NO2/h23H/q+1 |
| InChI_3D | 1S/C22H31NO2/c1-3-23(2)18-12-6-11-17-21(24)22(25,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4,7-8,13-14,20,25H,3,5,9-11,15-18H2,1-2H3/p+1/t22-/m0/s1 |
| AuxInfo | 1/1/N:16,17,21,3,10,1,4,5,11,12,18,2,6,7,13,14,20,19,8,15,9,22,23,24,25/E:(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;;s1;s2;s9s18;s16;s8s9s15;s17s19s21;d9;s22;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s23;/rC:2.5,6.3585,0;3,7.2245,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,3.7604,0;-1.2953,7.0479,0;-1.6382,6.1085,0;-.3113,7.2264,0;-.9906,5.3398,0;.3363,6.4576,0;0,5.5104,0;5,10.6886,0;3.134,9.4566,0;2,5.4925,0;3.5,8.0905,0;1.5,4.6264,0;4.5,9.8226,0;0,3.7604,0;4,8.9566,0;1.5,2.8944,0;-1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2968,7.5479,0;-1.7878,7.1342,0;-2.0712,6.3585,0;-1.9592,5.7252,0;.121,7.4776,0;-.4841,7.6955,0;-1.4236,5.0898,0;-.8205,4.8696,0;.7708,6.2102,0;.6562,6.8419,0;.4927,5.4255,0;5.433,10.4386,0;5.25,11.1216,0;4.567,10.9386,0;3.384,9.8896,0;2.884,9.0235,0;2.701,9.7066,0;1.567,5.7425,0;2.433,5.2425,0;3.933,7.8405,0;3.067,8.3405,0;1.933,4.3764,0;1.067,4.8764,0;4.067,10.0726,0;4.933,9.5726,0;-1.25,3.3274,0;4.433,8.7066,0; |
| Duplicates | CHEMBL104910_s0_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104910_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104910_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104910_s0_p7.sdf |