| CHEMBL111881_p0 (12973) |
| Formula | C22H20I2N2O4 |
| MW | 630.22 |
| InChIKey | ABJSPNSDKAKUHE-LBOYIXSDNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 50 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 3 |
| Number_Bonds | 52 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 1 |
| ONatoms | 6 |
| HB_Donor | 4 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 1.86 |
| logP | 5.8026 |
| PSA | 118.8 |
| MR | 133.332 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -68.20495 |
| PM7_Total_Energy_ev | -4971.95475 |
| PM7_Electronic_Energy_ev | -43227.05212 |
| PM7_Dipole_Debye | 3.06175 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.272 |
| PM7_LUMO_Energy_ev | -0.723 |
| PM7_COSMO_Area_square_ang | 397.63 |
| PM7_COSMO_Volue_cubic_ang | 542.78 |
| PM7_Electron_Affinity_ev | 0.723 |
| PM7_Ionization_Energy_ev | 8.272 |
| PM7_Energy_Gap_ev | 7.549 |
| PM7_Global_Hardness_ev | 3.7745 |
| PM7_Global_Softness_ev | 0.26493575307987816 |
| PM7_Chemical_Potential_ev | -4.4975 |
| PM7_Electronigativity_ev | 4.4975 |
| PM7_Back_Donation_Energy_ev | -0.943625 |
| PM7_Electrophilicity_ev | 2.6794948006358457 |
| OPENEYE_Name | (2~{S})-2-amino-3-[4-[3-[(4-aminophenyl)methyl]-4-hydroxy-phenoxy]-3,5-diiodo-phenyl]propanoic acid |
| SMILES | c1cc(ccc1Cc2cc(ccc2O)Oc3c(cc(cc3I)CC(C(=O)O)N)I)N |
| Canonical_SMILES | OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)Cc1ccc(cc1)N)O)N |
| InChI | 1/C22H20I2N2O4/c23-17-8-13(10-19(26)22(28)29)9-18(24)21(17)30-16-5-6-20(27)14(11-16)7-12-1-3-15(25)4-2-12/h1-6,8-9,11,19,27H,7,10,25-26H2,(H,28,29)/f/h28H |
| InChI_3D | 1S/C22H20I2N2O4/c23-17-8-13(10-19(26)22(28)29)9-18(24)21(17)30-16-5-6-20(27)14(11-16)7-12-1-3-15(25)4-2-12/h1-6,8-9,11,19,27H,7,10,25-26H2,(H,28,29)/t19-/m0/s1 |
| AuxInfo | 1/1/N:1,2,3,4,5,6,20,8,9,21,7,10,12,11,13,14,17,18,22,15,16,19,29,30,23,24,26,25,27,28/E:(1,2)(3,4)(8,9)(17,18)(23,24)(28,29)/F:1,2,3,4,5,6,20,8,9,21,7,10,12,11,13,14,17,18,22,15,16,19,29,30,23,24,26,27,25,28/E:(1,2)(3,4)(8,9)(17,18)(23,24)/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNOOOOIIHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;s1d2;s7;d8s9;s3d4;s5d7;s6d11;;s8d16;d9s16;;s10s11;s12;s19s21;s13;s22;d19;s15;s19;s14s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s23;s23;s24;s24;s26;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0089,-4.0051,0;-.8631,-3.5051,0;.872,-2.5,0;4.1133,-2.3602,0;4.9897,-3.8578,0;;0,-2,0;4.9838,-2.8526,0;0,2.0104,0;.8721,-3.5001,0;-.872,-2.5,0;3.2547,-3.868,0;3.2488,-2.8628,0;4.1252,-4.3706,0;6.8488,-.5978,0;0,-1,0;6.4928,-1.9665,0;7.3552,-1.4601,0;0,3.0104,0;8.2175,-.9538,0;7.3424,.2719,0;-1.7395,-2.0026,0;5.8488,-.6052,0;2.3902,-4.3706,0;2.3805,-2.3667,0;4.1311,-5.3706,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.0111,-4.5051,0;-1.2946,-3.7577,0;1.3046,-2.2494,0;4.1104,-1.8602,0;5.4249,-4.1039,0;.5,-1,0;-.5,-1,0;6.2397,-1.5353,0;6.746,-2.3977,0;7.6083,-1.8913,0;-.433,3.2604,0;.433,3.2604,0;8.2138,-.4538,0;8.6523,-1.2006,0;-2.1717,-2.2538,0;5.5957,-.174,0; |
| Duplicates | CHEMBL111881_p0;CHEMBL1743673_m1_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111881_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111881_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111881_p0.sdf |