| DB03358_s0_p0 (3641) |
| Formula | C11H20N5O14P3 |
| MW | 539.23 |
| InChIKey | XMLYNNGMODGYOU-XFQJGLOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 33 |
| Number_Rings | 3 |
| Number_Bonds | 56 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 4 |
| ONatoms | 19 |
| HB_Donor | 8 |
| HB_Acceptor | 10 |
| OpenEye_HB_Donors | 9 |
| OpenEye_HB_Acceptors | 8 |
| Lipinski_HB_Donors | 8 |
| Lipinski_HB_Acceptors | 19 |
| Lipinski_Violations | 3 |
| XLogP3 | 0 |
| XLogP | -3.59 |
| logP | -1.7188 |
| PSA | 320.09 |
| MR | 112.003 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -700.74126 |
| PM7_Total_Energy_ev | -7219.44397 |
| PM7_Electronic_Energy_ev | -64171.22968 |
| PM7_Dipole_Debye | 7.12346 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -6.967 |
| PM7_LUMO_Energy_ev | -1.535 |
| PM7_COSMO_Area_square_ang | 365.16 |
| PM7_COSMO_Volue_cubic_ang | 504.4 |
| PM7_Electron_Affinity_ev | 1.535 |
| PM7_Ionization_Energy_ev | 6.967 |
| PM7_Energy_Gap_ev | 5.432 |
| PM7_Global_Hardness_ev | 2.716 |
| PM7_Global_Softness_ev | 0.36818851251840945 |
| PM7_Chemical_Potential_ev | -4.251 |
| PM7_Electronigativity_ev | 4.251 |
| PM7_Back_Donation_Energy_ev | -0.679 |
| PM7_Electrophilicity_ev | 3.326767488954345 |
| OPENEYE_Name | [[(2~{R},3~{S},4~{R},5~{R})-5-(2-amino-7-methyl-6-oxo-8~{H}-purin-3-ium-1-id-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate |
| SMILES | c12c([nH+]c([n-]c1=O)N)N(CN2C)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O |
| Canonical_SMILES | O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)N1CN(c2c1[nH]c(N)[nH]c2=O)C |
| InChI | 1/C11H20N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H7,12,13,14,19,20,21,22,23,24,25,26)/f/h13,20-21,23,25H,12H2 |
| InChI_3D | 1S/C11H21N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h4,6-7,10,13,17-18H,2-3H2,1H3,(H,23,24)(H,25,26)(H3,12,14,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1 |
| AuxInfo | 1/6/N:10,11,5,8,1,6,7,2,3,9,4,16,15,12,13,14,22,23,17,18,24,25,19,26,20,27,28,21,29,30,31,32,33/E:(20,21,22)(23,24)(25,26)/F:10,11,5,8,1,6,7,2,3,9,4,16,15,12,13,14,22,23,17,24,25,18,26,19,27,20,28,21,29,30,31,32,33/E:(20,21)/rA:53cCCCCCCCCCCCN-NNN+NOOOOOOOOOOOOOOPPPHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s7;;s8;s3s4;s1s5s10;s2s5s9;s2d4;s4;d3;;;;s8s9;s6;s7;;;;;s11;;;d18s24s25s29;d19s26s28s30;d20s27s29s30;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s15;s16;s16;s22;s23;s24;s25;s26;s27;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;2.1349,.7541,0;.512,-5.6468,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;-2.9334,-9.7855,0;.846,-7.8578,0;-2.9587,-6.6233,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-3.576,-8.5257,0;-1.6736,-9.1429,0;-.4138,-8.5003,0;-1.6989,-5.9807,0;.2034,-6.598,0;-2.3162,-7.8831,0;-1.0564,-7.2405,0;-2.6248,-8.8343,0;-.1052,-7.5492,0;-2.0076,-6.9319,0;2.7893,-.6769,0;2.7894,-1.3461,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;.9876,-5.8011,0;.0365,-5.4925,0;-.0003,-2.5116,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-3.9474,-8.8604,0;-1.5695,-9.6319,0;-.0791,-8.8718,0;-2.0337,-5.6093,0; |
| Duplicates | DB03358_s0_p0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03358_s0_p0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03358_s0_p0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03358_s0_p0.sdf |