| CHEMBL5185916_t0 (2527735) |
| Formula | C19H18N8O4 |
| MW | 422.4 |
| InChIKey | KMJRZSTWLUZQBN-AINKCIINNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 49 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 4 |
| Number_Bonds | 52 |
| Rotat_Bonds | 10 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 1 |
| ONatoms | 12 |
| HB_Donor | 6 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 7 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 6 |
| Lipinski_HB_Acceptors | 12 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | -0.34 |
| logP | 2.918 |
| PSA | 183.93 |
| MR | 110.331 |
| ABS | 0.17 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -33.36234 |
| PM7_Total_Energy_ev | -5246.43526 |
| PM7_Electronic_Energy_ev | -41454.7149 |
| PM7_Dipole_Debye | 5.96078 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.534 |
| PM7_LUMO_Energy_ev | -0.345 |
| PM7_COSMO_Area_square_ang | 416.81 |
| PM7_COSMO_Volue_cubic_ang | 462.09 |
| PM7_Electron_Affinity_ev | 0.345 |
| PM7_Ionization_Energy_ev | 8.534 |
| PM7_Energy_Gap_ev | 8.189 |
| PM7_Global_Hardness_ev | 4.0945 |
| PM7_Global_Softness_ev | 0.24423006472096714 |
| PM7_Chemical_Potential_ev | -4.4395 |
| PM7_Electronigativity_ev | 4.4395 |
| PM7_Back_Donation_Energy_ev | -1.023625 |
| PM7_Electrophilicity_ev | 2.4067847417267068 |
| OPENEYE_Name | (2~{S})-2-[[4-[(2-amino-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]-3-(1~{H}-imidazol-4-yl)propanoic acid |
| SMILES | c1cc(ccc1NC(=O)NC(C(=O)O)Cc2c[nH]cn2)Oc3c4cc[nH]c4nc(n3)N |
| Canonical_SMILES | O=C(N[C@H](C(=O)O)Cc1c[nH]cn1)Nc1ccc(cc1)Oc1nc(N)nc2c1cc[nH]2 |
| InChI | 1/C19H18N8O4/c20-18-26-15-13(5-6-22-15)16(27-18)31-12-3-1-10(2-4-12)24-19(30)25-14(17(28)29)7-11-8-21-9-23-11/h1-6,8-9,14H,7H2,(H,21,23)(H,28,29)(H2,24,25,30)(H3,20,22,26,27)/f/h21-22,24-25,28H,20H2 |
| InChI_3D | 1S/C19H18N8O4/c20-18-26-15-13(5-6-22-15)16(27-18)31-12-3-1-10(2-4-12)24-19(30)25-14(17(28)29)7-11-8-21-9-23-11/h1-6,8-9,14H,7H2,(H,21,23)(H,28,29)(H2,24,25,30)(H3,20,22,26,27)/t14-/m0/s1 |
| AuxInfo | 1/1/N:1,2,3,4,5,6,18,7,8,10,12,11,9,19,13,14,16,15,17,25,23,24,20,26,27,21,22,28,30,29,31/E:(1,2)(3,4)(28,29)/F:1,2,3,4,5,6,18,7,8,10,12,11,9,19,13,14,16,15,17,25,23,24,20,26,27,21,22,30,28,29,31/E:(1,2)(3,4)/rA:49cCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s5;s1d2;s3d4;d7;d9;s9;;;;s12;s16s18;d8s12;s13d15;d14s15;s7s8;s6s13;s15;s10s17;s17s19;d16;d17;s16;s11s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s23;s24;s25;s25;s26;s27;s30;/rC:-4.4358,1.7021,0;-3.5683,3.2046,0;-3.5653,1.1995,0;-2.6978,2.702,0;;.592,-.8146,0;-10.5431,2.1076,0;-10.7146,.4971,0;-.9578,-.311,0;-4.4329,2.7021,0;-2.6918,1.6969,0;-9.629,1.7021,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-8.397,3.5681,0;-6.1649,2.7021,0;-8.763,2.2021,0;-7.897,2.7021,0;-9.735,.7063,0;-1.8258,-1.8147,0;-2.6938,-.311,0;-11.216,1.3675,0;0,-1.6294,0;-4.2081,-2.1939,0;-5.2989,3.2021,0;-7.031,3.2021,0;-7.897,4.4342,0;-6.1649,1.7021,0;-9.397,3.5681,0;-1.8258,1.1969,0;-4.8692,1.4527,0;-3.569,3.7046,0;-3.5667,.6995,0;-2.2655,2.9533,0;.1545,.4755,0;1.092,-.8146,0;-10.6463,2.5969,0;-10.9179,.0404,0;-9.013,2.6351,0;-8.513,1.7691,0;-7.647,2.2691,0;-11.7131,1.4212,0;.1545,-2.1049,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;-5.2989,3.7021,0;-7.031,3.7021,0;-9.647,4.0011,0; |
| Duplicates | CHEMBL5185916_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185916_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185916_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185916_t0.sdf |