| DB11770_s0_p7 (9475) |
| Formula | C20H34N3O3 |
| MW | 364.51 |
| InChIKey | MXFWWQICDIZSOA-DEBKPZEQNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 60 |
| Number_Heavy_Atoms | 26 |
| Number_Rings | 2 |
| Number_Bonds | 61 |
| Rotat_Bonds | 11 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 6 |
| HB_Donor | 4 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.24 |
| logP | 2.7063 |
| PSA | 87.2 |
| MR | 106.46 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -1.03045 |
| PM7_Total_Energy_ev | -4354.998 |
| PM7_Electronic_Energy_ev | -36211.13696 |
| PM7_Dipole_Debye | 18.84184 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.93 |
| PM7_LUMO_Energy_ev | -3.385 |
| PM7_COSMO_Area_square_ang | 413.45 |
| PM7_COSMO_Volue_cubic_ang | 481 |
| PM7_Electron_Affinity_ev | 3.385 |
| PM7_Ionization_Energy_ev | 10.93 |
| PM7_Energy_Gap_ev | 7.545 |
| PM7_Global_Hardness_ev | 3.7725 |
| PM7_Global_Softness_ev | 0.26507620941020543 |
| PM7_Chemical_Potential_ev | -7.1575 |
| PM7_Electronigativity_ev | 7.1575 |
| PM7_Back_Donation_Energy_ev | -0.943125 |
| PM7_Electrophilicity_ev | 6.789901424784626 |
| OPENEYE_Name | ~{tert}-butyl-[(2~{R})-3-[4-(cyclohexylcarbamoylamino)phenoxy]-2-hydroxy-propyl]ammonium |
| SMILES | c1cc(ccc1NC(=O)NC2CCCCC2)OCC(C[NH2+]C(C)(C)C)O |
| Canonical_SMILES | O=C(Nc1ccc(cc1)OC[C@@H](C[NH2+]C(C)(C)C)O)NC1CCCCC1 |
| InChI | 1/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)/p+1/fC20H34N3O3/h21-23H/q+1 |
| InChI_3D | 1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)/p+1/t17-/m1/s1 |
| AuxInfo | 1/1/N:14,15,16,8,9,10,11,12,1,2,3,4,17,18,13,5,19,6,7,20,23,22,21,25,24,26/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;s11s12;;;;;;s17s18;s14s15s16;s5s7;s7s13;s17s20;d7;s19;s6s18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s21;s22;s23;s25;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-1.5,0;-3.0654,-5.2655,0;-2.0804,-5.0928,0;-3.712,-4.5026,0;-1.7385,-4.1475,0;-3.37,-3.5573,0;-2.3816,-3.375,0;5.1962,6.0104,0;3.8301,6.3764,0;4.8301,4.6444,0;2.5981,4.5104,0;.866,3.5104,0;1.7321,4.0104,0;4.3301,5.5104,0;0,-1,0;-.866,-2.5,0;3.4641,5.0104,0;-1.7321,-1,0;1.2321,4.8764,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4977,-5.5168,0;-2.894,-5.7352,0;-2.0804,-5.5928,0;-1.588,-5.1791,0;-4.1457,-4.2538,0;-4.0319,-4.8869,0;-1.3055,-4.3975,0;-1.4164,-3.7651,0;-3.373,-3.0573,0;-3.8628,-3.4724,0;-2.5544,-2.9058,0;5.4462,5.5774,0;4.9462,6.4434,0;5.6292,6.2604,0;3.3971,6.1264,0;4.2631,6.6264,0;3.5801,6.8094,0;5.2631,4.8944,0;4.3971,4.3944,0;5.0801,4.2114,0;2.8481,4.0774,0;2.3481,4.9434,0;.616,3.9434,0;1.116,3.0774,0;1.9821,3.5774,0;.433,-1.25,0;-.433,-2.75,0;3.7141,4.5774,0;1.4821,5.3094,0;3.2141,5.4434,0; |
| Duplicates | DB11770_s0_p7 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11770_s0_p7.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11770_s0_p7.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11770_s0_p7.sdf |