| DB02106_s0_p7 (2362) |
| Formula | C23H24Br2NO5 |
| MW | 554.25 |
| InChIKey | KIRQJXNQGZAKGR-CCUWAOLVNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 55 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 3 |
| Number_Bonds | 57 |
| Rotat_Bonds | 13 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 1 |
| ONatoms | 6 |
| HB_Donor | 5 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 5 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 4.23 |
| logP | 3.3597 |
| PSA | 106.76 |
| MR | 126.766 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 0.04907 |
| PM7_Total_Energy_ev | -5249.38741 |
| PM7_Electronic_Energy_ev | -47509.94384 |
| PM7_Dipole_Debye | 11.43721 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.851 |
| PM7_LUMO_Energy_ev | -3.797 |
| PM7_COSMO_Area_square_ang | 416.67 |
| PM7_COSMO_Volue_cubic_ang | 560.62 |
| PM7_Electron_Affinity_ev | 3.797 |
| PM7_Ionization_Energy_ev | 11.851 |
| PM7_Energy_Gap_ev | 8.054 |
| PM7_Global_Hardness_ev | 4.027 |
| PM7_Global_Softness_ev | 0.24832381425378694 |
| PM7_Chemical_Potential_ev | -7.824 |
| PM7_Electronigativity_ev | 7.824 |
| PM7_Back_Donation_Energy_ev | -1.00675 |
| PM7_Electrophilicity_ev | 7.6005681648870125 |
| OPENEYE_Name | [(~{R})-[5-[2,6-dibromo-4-(2,2-dihydroxyethyl)phenoxy]-2-hydroxy-phenyl]-hydroxy-methyl]-(2-phenylethyl)ammonium |
| SMILES | c1ccc(cc1)CC[NH2+]C(c2cc(ccc2O)Oc3c(cc(cc3Br)CC(O)O)Br)O |
| Canonical_SMILES | OC(Cc1cc(Br)c(c(c1)Br)Oc1ccc(c(c1)[C@H]([NH2+]CCc1ccccc1)O)O)O |
| InChI | 1/C23H23Br2NO5/c24-18-10-15(12-21(28)29)11-19(25)22(18)31-16-6-7-20(27)17(13-16)23(30)26-9-8-14-4-2-1-3-5-14/h1-7,10-11,13,21,23,26-30H,8-9,12H2/p+1/fC23H24Br2NO5/h26H/q+1 |
| InChI_3D | 1S/C23H23Br2NO5/c24-18-10-15(12-21(28)29)11-19(25)22(18)31-16-6-7-20(27)17(13-16)23(30)26-9-8-14-4-2-1-3-5-14/h1-7,10-11,13,21,23,26-30H,8-9,12H2/p+1/t23-/m1/s1 |
| AuxInfo | 1/1/N:1,2,3,4,5,6,7,19,21,9,10,20,8,11,13,14,12,17,18,15,23,16,22,30,31,24,25,27,28,26,29/E:(2,3)(4,5)(10,11)(18,19)(24,25)(28,29)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;s8;d9s10;s6d8;s7d12;;s9d16;d10s16;s11;s13;s19;s12;s20;s21s22;s15;s22;s23;s23;s14s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0089,9.0155,0;.8631,8.5155,0;-.872,7.5104,0;-4.1133,7.3706,0;-4.9897,8.8682,0;0,2.0104,0;0,7.0104,0;-4.9838,7.863,0;-.8721,8.5105,0;.872,7.5104,0;-3.2547,8.8784,0;-3.2488,7.8732,0;-4.1252,9.381,0;0,3.0104,0;-5.8461,7.3567,0;0,4.0104,0;0,6.0104,0;-6.7084,6.8503,0;0,5.0104,0;1.7395,7.013,0;-1,6.0104,0;-6.2021,5.988,0;-7.2148,7.7126,0;-2.3902,9.381,0;-2.3805,7.3771,0;-4.1311,10.381,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0111,9.5155,0;1.2946,8.7681,0;-1.3046,7.2598,0;-4.1104,6.8706,0;-5.4249,9.1143,0;-.5,3.0104,0;.5,3.0104,0;-5.5929,6.9255,0;-6.0993,7.7878,0;-.5,4.0104,0;.5,4.0104,0;.5,6.0104,0;-7.1396,6.5971,0;-.5,5.0104,0;2.1717,7.2642,0;-1.25,5.5774,0;-6.4489,5.5531,0;-7.7148,7.7089,0;.5,5.0104,0; |
| Duplicates | DB02106_s0_p7 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02106_s0_p7.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02106_s0_p7.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02106_s0_p7.sdf |