| DB08568_p7_t0 (8179) |
| Formula | C22H23N4O |
| MW | 359.45 |
| InChIKey | BPNUQXPIQBZCMR-KLFDMJJWNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 50 |
| Number_Heavy_Atoms | 27 |
| Number_Rings | 4 |
| Number_Bonds | 53 |
| Rotat_Bonds | 6 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 5 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.23 |
| logP | 3.1653 |
| PSA | 78.44 |
| MR | 108.849 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 222.50087 |
| PM7_Total_Energy_ev | -4044.47165 |
| PM7_Electronic_Energy_ev | -32983.92661 |
| PM7_Dipole_Debye | 20.06835 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.676 |
| PM7_LUMO_Energy_ev | -3.734 |
| PM7_COSMO_Area_square_ang | 400.72 |
| PM7_COSMO_Volue_cubic_ang | 447.16 |
| PM7_Electron_Affinity_ev | 3.734 |
| PM7_Ionization_Energy_ev | 10.676 |
| PM7_Energy_Gap_ev | 6.942 |
| PM7_Global_Hardness_ev | 3.471 |
| PM7_Global_Softness_ev | 0.28810141169691733 |
| PM7_Chemical_Potential_ev | -7.205 |
| PM7_Electronigativity_ev | 7.205 |
| PM7_Back_Donation_Energy_ev | -0.86775 |
| PM7_Electrophilicity_ev | 7.477963843272832 |
| OPENEYE_Name | [(1~{S})-1-benzyl-2-[[5-(3-methyl-1~{H}-indazol-5-yl)-3-pyridyl]oxy]ethyl]ammonium |
| SMILES | c1ccc(cc1)CC(COc2cc(cnc2)c3ccc4c(c3)c(n[nH]4)C)[NH3+] |
| Canonical_SMILES | Cc1n[nH]c2c1cc(cc2)c1cncc(c1)OC[C@H](Cc1ccccc1)[NH3+] |
| InChI | 1/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/p+1/fC22H23N4O/h23,26H/q+1 |
| InChI_3D | 1S/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/p+1/t19-/m0/s1 |
| AuxInfo | 1/1/N:19,1,2,3,5,6,4,7,20,9,8,10,11,21,18,15,13,14,22,17,12,16,26,23,24,25,27/E:(3,4)(5,6)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;s8;s4d8;d9s10s13;d5s6;s7d12;s9d11;s12;s18;s15;;s20s21;d10s11;d18;s16s24;s22;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s21;s22;s25;s26;s26;s26;/rC:3.4938,-5.989,0;2.6314,-6.4952,0;3.4924,-4.989,0;0,1.0058,0;1.7587,-5.9964,0;2.6197,-4.4901,0;.868,1.5137,0;.868,-.4979,0;-.8654,-1.5012,0;-1.7373,-.0011,0;-2.6005,-1.5061,0;1.736,-.0013,0;;-.8653,-.5012,0;1.7484,-4.9913,0;1.736,1.0058,0;-1.7285,-2.0062,0;2.6938,-.3126,0;3.0028,-1.2637,0;.8803,-4.495,0;-.8561,-3.5025,0;.0121,-3.9988,0;-2.6093,-.501,0;3.2858,.5022,0;2.6938,1.3168,0;-.4842,-4.8669,0;-1.7242,-3.0062,0;3.9279,-6.2371,0;2.6343,-6.9952,0;3.9247,-4.7377,0;-.4337,1.2545,0;1.3275,-6.2495,0;2.6191,-3.9901,0;.868,2.0137,0;.8677,-.9979,0;-.4316,-1.75,0;-1.7372,.4989,0;-3.032,-1.7586,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;.6321,-4.9291,0;1.1284,-4.0609,0;-1.1042,-3.9366,0;-.6079,-3.0684,0;.2602,-3.5647,0;2.8483,1.7923,0;-.0501,-5.1151,0;-.9182,-4.6188,0;-.7323,-5.301,0; |
| Duplicates | DB08568_p7_t0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08568_p7_t0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08568_p7_t0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08568_p7_t0.sdf |