| CHEMBL104911_p7 (5105) |
| Formula | C24H30NO |
| MW | 348.51 |
| InChIKey | UPMOVJBGNREKJV-CJRLNSIXNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 56 |
| Number_Heavy_Atoms | 26 |
| Number_Rings | 5 |
| Number_Bonds | 60 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 3 |
| ONatoms | 2 |
| HB_Donor | 2 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.31 |
| logP | 4.6068 |
| PSA | 24.67 |
| MR | 111.88 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 117.88653 |
| PM7_Total_Energy_ev | -3828.65662 |
| PM7_Electronic_Energy_ev | -35291.08937 |
| PM7_Dipole_Debye | 5.47279 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.967 |
| PM7_LUMO_Energy_ev | -3.191 |
| PM7_COSMO_Area_square_ang | 366.44 |
| PM7_COSMO_Volue_cubic_ang | 444.2 |
| PM7_Electron_Affinity_ev | 3.191 |
| PM7_Ionization_Energy_ev | 11.967 |
| PM7_Energy_Gap_ev | 8.776 |
| PM7_Global_Hardness_ev | 4.388 |
| PM7_Global_Softness_ev | 0.22789425706472197 |
| PM7_Chemical_Potential_ev | -7.579 |
| PM7_Electronigativity_ev | 7.579 |
| PM7_Back_Donation_Energy_ev | -1.097 |
| PM7_Electrophilicity_ev | 6.545264471285323 |
| OPENEYE_Name | (1~{S},3~{S},6~{S},8~{S})-6-isopropyl-3-azoniapentacyclo[11.8.1.0^{3,8}.0^{9,22}.0^{16,21}]docosa-9,11,13(22),16,18,20-hexaen-6-ol |
| SMILES | c1ccc2c(c1)CCc3cccc4c3C2C[NH+]5C4CC(CC5)(C(C)C)O |
| Canonical_SMILES | CC([C@]1(O)CC[N@@H+]2[C@@H](C1)c1cccc3c1[C@@H](C2)c1ccccc1CC3)C |
| InChI | 1/C24H29NO/c1-16(2)24(26)12-13-25-15-21-19-8-4-3-6-17(19)10-11-18-7-5-9-20(23(18)21)22(25)14-24/h3-9,16,21-22,26H,10-15H2,1-2H3/p+1/fC24H30NO/h25H/q+1 |
| InChI_3D | 1S/C24H29NO/c1-16(2)24(26)12-13-25-15-21-19-8-4-3-6-17(19)10-11-18-7-5-9-20(23(18)21)22(25)14-24/h3-9,16,21-22,26H,10-15H2,1-2H3/p+1/t21-,22-,24-/m0/s1 |
| AuxInfo | 1/1/N:22,23,1,2,3,4,6,5,7,13,14,15,17,16,18,24,8,9,10,11,19,20,12,21,25,26/E:(1,2)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s6;d5s8;d7;d9s11;s8;s9s13;;;s15;;s10s12s18;s11s16;s15s16;;;s21s22s23;s17s18s20;s21;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s26;s25;/rC:;-.5,-.866,0;4.1228,-3.8254,0;1,0,0;0,-1.7321,0;4.0481,-2.8282,0;3.2966,-4.3888,0;1.5,-.866,0;3.1472,-2.3944,0;1,-1.7321,0;2.3956,-3.9549,0;2.3209,-2.9577,0;2.4888,-.717,0;3.2219,-1.3972,0;.3443,-5.9731,0;2.0329,-5.5877,0;.1218,-4.9982,0;.6323,-3.3431,0;1.3653,-2.6629,0;1.8104,-4.6128,0;1.2998,-6.2679,0;2.091,-8.1217,0;3.492,-7.9283,0;2.6948,-7.3245,0;.8548,-4.318,0;.5015,-7.8252,0;-.25,.433,0;-1,-.866,0;4.5733,-4.0424,0;1.25,.433,0;-.25,-2.1651,0;4.4612,-2.5466,0;3.334,-4.8874,0;2.3062,-.2515,0;2.902,-.4353,0;3.4719,-.9641,0;3.6997,-1.5445,0;.2821,-6.4692,0;-.1551,-5.998,0;2.4936,-5.3935,0;2.3042,-6.0077,0;-.339,-5.1924,0;-.1495,-4.5782,0;.1715,-3.5373,0;.361,-2.9231,0;1.7054,-2.2964,0;1.6991,-4.1253,0;2.4896,-8.4236,0;1.6925,-7.8198,0;1.7891,-8.5202,0;3.7939,-7.5298,0;3.1901,-8.3269,0;3.8905,-8.2302,0;2.9967,-6.926,0;.0021,-7.8501,0;.9661,-4.8055,0; |
| Duplicates | CHEMBL104911_p7;CHEMBL320656_p7;CHEMBL2106235_m2_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104911_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104911_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104911_p7.sdf |