| DB02596_s0_t0 (2872) |
| Formula | C11H18N5O12P3 |
| MW | 505.21 |
| InChIKey | MIDGSUWQENVMFN-WHTDNLGINA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 50 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 3 |
| Number_Bonds | 52 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 4 |
| ONatoms | 17 |
| HB_Donor | 8 |
| HB_Acceptor | 11 |
| OpenEye_HB_Donors | 8 |
| OpenEye_HB_Acceptors | 9 |
| Lipinski_HB_Donors | 7 |
| Lipinski_HB_Acceptors | 17 |
| Lipinski_Violations | 3 |
| XLogP3 | 0 |
| XLogP | -2.33 |
| logP | -0.7227 |
| PSA | 302.23 |
| MR | 100.089 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -565.08801 |
| PM7_Total_Energy_ev | -6600.04202 |
| PM7_Electronic_Energy_ev | -54618.576 |
| PM7_Dipole_Debye | 6.02335 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.047 |
| PM7_LUMO_Energy_ev | -0.896 |
| PM7_COSMO_Area_square_ang | 365.12 |
| PM7_COSMO_Volue_cubic_ang | 479.52 |
| PM7_Electron_Affinity_ev | 0.896 |
| PM7_Ionization_Energy_ev | 9.047 |
| PM7_Energy_Gap_ev | 8.151 |
| PM7_Global_Hardness_ev | 4.0755 |
| PM7_Global_Softness_ev | 0.245368666421298 |
| PM7_Chemical_Potential_ev | -4.9715 |
| PM7_Electronigativity_ev | 4.9715 |
| PM7_Back_Donation_Energy_ev | -1.018875 |
| PM7_Electrophilicity_ev | 3.0322429456508404 |
| OPENEYE_Name | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-ium-1-id-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid |
| SMILES | c1[n-]c(c-2nc[n+](c2n1)C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N |
| Canonical_SMILES | O[C@@H]1[C@@H](CO[P@@](=O)(C[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2N |
| InChI | 1/C11H17N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H5-,12,13,14,19,20,21,22,23,24,25)/q-1/p+1/fC11H18N5O12P3/h19,21,23-24H,12H2/q |
| InChI_3D | 1S/C11H19N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4,12H2,(H,13,14)(H,19,20)(H,21,22)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1 |
| AuxInfo | 1/6/N:10,1,2,11,8,3,6,7,4,5,9,16,12,13,14,15,21,22,17,23,18,24,19,25,26,27,20,28,29,30,31/E:(19,20)(21,22)(23,24,25)/F:10,1,2,11,8,3,6,7,4,5,9,16,12,13,14,15,21,22,23,17,24,18,25,26,19,27,20,28,29,30,31/E:(23,24)/CRV:13-1/rA:49cCCCCCCCCCCCN-NNN+NOOOOOOOOOOOOPPPHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;;s1s4;d1s5;d2s3;s2d5s9;s4;;;;s8s9;s6;s7;;;;;s10;;s11d17s23s27;s11d18s24s28;d19s25s26s28;s1;s2;s6;s7;s8;s9;s10;s10;s11;s11;s16;s16;s21;s22;s23;s24;s25;s26;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;6.9061,.406,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.4937,.3355,0;8.3186,.4764,0;9.5902,3.3717,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;6.9765,-1.0065,0;6.8357,1.8184,0;8.1777,3.3013,0;9.6606,1.9593,0;5.5641,-1.0769,0;8.2481,1.8888,0;6.2351,-.3355,0;7.5771,1.1474,0;8.9192,2.6303,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;7.2768,.0704,0;6.5354,.7415,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;6.8713,-1.4953,0;6.9409,2.3072,0;8.2829,3.7901,0;9.5554,1.4705,0; |
| Duplicates | DB02596_s0_t0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02596_s0_t0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02596_s0_t0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02596_s0_t0.sdf |