| DB07379 (6817) |
| Formula | C19H26ClN7O |
| MW | 403.91 |
| InChIKey | RAMROQQYRRQPDL-DVIAZDKANA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 3 |
| Number_Bonds | 56 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 8 |
| HB_Donor | 4 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.49 |
| logP | 4.5424 |
| PSA | 113.91 |
| MR | 114.853 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 15.63625 |
| PM7_Total_Energy_ev | -4550.23098 |
| PM7_Electronic_Energy_ev | -39457.90633 |
| PM7_Dipole_Debye | 2.50773 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.305 |
| PM7_LUMO_Energy_ev | -0.483 |
| PM7_COSMO_Area_square_ang | 410.45 |
| PM7_COSMO_Volue_cubic_ang | 486 |
| PM7_Electron_Affinity_ev | 0.483 |
| PM7_Ionization_Energy_ev | 8.305 |
| PM7_Energy_Gap_ev | 7.822 |
| PM7_Global_Hardness_ev | 3.911 |
| PM7_Global_Softness_ev | 0.25568908207619534 |
| PM7_Chemical_Potential_ev | -4.394 |
| PM7_Electronigativity_ev | 4.394 |
| PM7_Back_Donation_Energy_ev | -0.97775 |
| PM7_Electrophilicity_ev | 2.4683247251342366 |
| OPENEYE_Name | (2~{S})-2-[[6-(3-amino-5-chloro-anilino)-9-isopropyl-purin-2-yl]amino]-3-methyl-butan-1-ol |
| SMILES | c1c(cc(cc1Nc2c3c(nc(n2)NC(CO)C(C)C)n(cn3)C(C)C)Cl)N |
| Canonical_SMILES | OC[C@H](C(C)C)Nc1nc(Nc2cc(N)cc(c2)Cl)c2c(n1)n(cn2)C(C)C |
| InChI | 1/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/f/h23-24H |
| InChI_3D | 1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m1/s1 |
| AuxInfo | 1/1/N:12,13,14,15,2,3,1,16,4,17,18,8,6,7,19,5,10,9,11,28,24,20,25,26,22,21,23,27/E:(1,2)(3,4)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s2;s1d3;d2s3;d5;s5;;;;;;;s12s13;s14s15;s16s17;d4s5;s9d11;d10s11;s4s9s18;s6;s7s10;s11s19;s16;s8;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s24;s24;s25;s26;s27;/rC:-.8675,2.5,0;-2.6026,2.5025,0;-1.7373,.9987,0;2.4178,-1.0115,0;.868,-.5079,0;-1.7313,3.0038,0;-.866,1.5,0;-2.61,1.4974,0;.868,-1.515,0;;-.868,-1.5137,0;-3.3795,-4.3922,0;-4.3809,-3.3936,0;1.4154,-3.7996,0;3.3176,-3.1817,0;-1.3809,-3.3894,0;-3.3809,-3.3922,0;2.3665,-3.4907,0;-2.3809,-3.3908,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7284,4.0038,0;0,1,0;-2.3823,-2.3908,0;-1.3795,-4.3894,0;-3.4767,.9986,0;-.4341,2.7494,0;-3.0345,2.7544,0;-1.7365,.4987,0;2.9178,-1.0115,0;-2.8795,-4.3915,0;-3.8795,-4.3929,0;-3.3788,-4.8922,0;-4.3802,-3.8936,0;-4.3816,-2.8936,0;-4.8809,-3.3943,0;1.5699,-4.2752,0;.9399,-3.9541,0;1.2609,-3.3241,0;3.1631,-2.7062,0;3.4721,-3.6572,0;3.7931,-3.0272,0;-.8809,-3.3887,0;-1.3816,-2.8894,0;-3.3816,-2.8922,0;2.521,-3.9662,0;-2.3802,-3.8908,0;-2.1607,4.2551,0;-1.2947,4.2525,0;.433,1.25,0;-2.8157,-2.1414,0;-.9462,-4.6388,0; |
| Duplicates | DB07379 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07379.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07379.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07379.sdf |