| CHEMBL109818_p7 (10580) |
| Formula | C24H36N4O4 |
| MW | 444.57 |
| InChIKey | GHFRSFJFEXFNGH-WNOZJGRRNA-P |
| Entry_Date | 2023-09-01 |
| Net_Charge | 2 |
| Number_Atoms | 68 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 2 |
| Number_Bonds | 69 |
| Rotat_Bonds | 15 |
| Unbranched_Chain | 6 |
| Chiral_Centers | 2 |
| ONatoms | 8 |
| HB_Donor | 6 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 10 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 6 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 0.54 |
| logP | 0.5152 |
| PSA | 153.94 |
| MR | 127.07 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 159.41911 |
| PM7_Total_Energy_ev | -5346.81345 |
| PM7_Electronic_Energy_ev | -51446.82533 |
| PM7_Dipole_Debye | 5.73362 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -13.792 |
| PM7_LUMO_Energy_ev | -5.427 |
| PM7_COSMO_Area_square_ang | 439.66 |
| PM7_COSMO_Volue_cubic_ang | 578.58 |
| PM7_Electron_Affinity_ev | 5.427 |
| PM7_Ionization_Energy_ev | 13.792 |
| PM7_Energy_Gap_ev | 8.365 |
| PM7_Global_Hardness_ev | 4.1825 |
| PM7_Global_Softness_ev | 0.2390914524805738 |
| PM7_Chemical_Potential_ev | -9.6095 |
| PM7_Electronigativity_ev | 9.6095 |
| PM7_Back_Donation_Energy_ev | -1.045625 |
| PM7_Electrophilicity_ev | 11.039150059772863 |
| OPENEYE_Name | [(1~{R})-2-[4-[[(2~{S})-2-azaniumyl-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]amino]butylamino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium |
| SMILES | c1cc(ccc1CC(C(=O)NCCCCNC(=O)C(Cc2c(cc(cc2C)O)C)[NH3+])[NH3+])O |
| Canonical_SMILES | Oc1ccc(cc1)C[C@H](C(=O)NCCCCNC(=O)[C@H](Cc1c(C)cc(cc1C)O)[NH3+])[NH3+] |
| InChI | 1/C24H34N4O4/c1-15-11-19(30)12-16(2)20(15)14-22(26)24(32)28-10-4-3-9-27-23(31)21(25)13-17-5-7-18(29)8-6-17/h5-8,11-12,21-22,29-30H,3-4,9-10,13-14,25-26H2,1-2H3,(H,27,31)(H,28,32)/p+2/fC24H36N4O4/h25-28H/q+2 |
| InChI_3D | 1S/C24H34N4O4/c1-15-11-19(30)12-16(2)20(15)14-22(26)24(32)28-10-4-3-9-27-23(31)21(25)13-17-5-7-18(29)8-6-17/h5-8,11-12,21-22,29-30H,3-4,9-10,13-14,25-26H2,1-2H3,(H,27,31)(H,28,32)/p+2/t21-,22+/m1/s1 |
| AuxInfo | 1/1/N:15,16,19,20,1,2,3,4,21,22,5,6,17,18,8,9,7,11,12,10,23,24,13,14,25,26,27,28,31,32,29,30/E:(1,2)(5,6)(7,8)(11,12)(15,16)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s6;s8d9;s3d4;s5d6;;;s8;s9;s7;s10;;s19;s19;s20;s13s17;s14s18;s23;s24;s13s21;s14s22;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s28;s31;s32;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5026,-11.5279,0;2.0001,-12.3954,0;;3,-10.6574,0;1.4975,-11.5249,0;2,-10.6603,0;0,2.0104,0;3.0052,-12.4013,0;-1,-2,0;.5,-8.0622,0;3.4988,-9.7906,0;.4975,-11.5234,0;0,-1,0;1.5,-9.7942,0;-.5,-4.5981,0;0,-5.4641,0;-1,-3.7321,0;.5,-6.3301,0;0,-2,0;1,-8.9282,0;1,-2,0;.134,-9.4282,0;-1.5,-2.866,0;1,-7.1962,0;-1.5,-1.134,0;-.5,-8.0622,0;0,3.0104,0;3.5052,-13.2673,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.0026,-11.5264,0;1.7488,-12.8277,0;3.0654,-9.5412,0;3.9321,-10.04,0;3.7481,-9.3572,0;.4967,-12.0234,0;.4982,-11.0234,0;-.0025,-11.5227,0;.5,-1,0;-.5,-1,0;1.933,-9.5442,0;1.067,-10.0442,0;-.067,-4.3481,0;-.933,-4.8481,0;-.433,-5.7141,0;.433,-5.2141,0;-.567,-3.4821,0;-1.433,-3.9821,0;.067,-6.5801,0;.933,-6.0801,0;0,-2.5,0;1.433,-8.6782,0;1,-1.5,0;1,-2.5,0;-.116,-8.9952,0;.384,-9.8612,0;-2,-2.866,0;1.5,-7.1962,0;-.433,3.2604,0;4.0052,-13.2673,0;1.5,-2,0;-.299,-9.6782,0; |
| Duplicates | CHEMBL109818_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109818_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109818_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109818_p7.sdf |