| DB02290 (2556) |
| Formula | C13H21N4O11P |
| MW | 440.3 |
| InChIKey | KPHFGOGGKPGLTM-MOLNQPQHNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 50 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 2 |
| Number_Bonds | 51 |
| Rotat_Bonds | 16 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 3 |
| ONatoms | 15 |
| HB_Donor | 8 |
| HB_Acceptor | 10 |
| OpenEye_HB_Donors | 8 |
| OpenEye_HB_Acceptors | 8 |
| Lipinski_HB_Donors | 8 |
| Lipinski_HB_Acceptors | 15 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | -4.27 |
| logP | -4.246 |
| PSA | 250.14 |
| MR | 95.5247 |
| ABS | 0.17 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -519.63605 |
| PM7_Total_Energy_ev | -6052.50616 |
| PM7_Electronic_Energy_ev | -49158.34467 |
| PM7_Dipole_Debye | 4.33122 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.903 |
| PM7_LUMO_Energy_ev | -0.666 |
| PM7_COSMO_Area_square_ang | 368.65 |
| PM7_COSMO_Volue_cubic_ang | 448.82 |
| PM7_Electron_Affinity_ev | 0.666 |
| PM7_Ionization_Energy_ev | 8.903 |
| PM7_Energy_Gap_ev | 8.237 |
| PM7_Global_Hardness_ev | 4.1185 |
| PM7_Global_Softness_ev | 0.24280684715308973 |
| PM7_Chemical_Potential_ev | -4.7845 |
| PM7_Electronigativity_ev | 4.7845 |
| PM7_Back_Donation_Energy_ev | -1.029625 |
| PM7_Electrophilicity_ev | 2.779099216947918 |
| OPENEYE_Name | 3-[2,6,8-trioxo-9-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]-3~{H}-purin-7-yl]propyl dihydrogen phosphate |
| SMILES | c12c([nH]c(=O)[nH]c1=O)n(c(=O)n2CCCOP(=O)(O)O)CC(C(C(CO)O)O)O |
| Canonical_SMILES | OC[C@H]([C@H]([C@H](Cn1c2[nH]c(=O)[nH]c(=O)c2n(c1=O)CCCOP(=O)(O)O)O)O)O |
| InChI | 1/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/f/h14-15,25-26H |
| InChI_3D | 1S/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7+,9-/m0/s1 |
| AuxInfo | 1/1/N:6,7,9,8,10,11,12,1,13,2,3,4,5,14,15,16,17,22,23,24,25,18,19,20,21,26,27,28,29/E:(25,26,27)/F:6,7,9,8,10,11,12,1,13,2,3,4,5,14,15,16,17,22,23,24,25,18,19,20,26,27,21,28,29/E:(25,26)/rA:50cCCCCCCCCCCCCCNNNNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;;s6;;s8;s10;s11s12;s2s4;s3s4;s1s5s7;s2s5s8;d3;d4;d5;;s10;s11;s12;s13;;;s9;d21s26s27s28;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s22;s23;s24;s25;s26;s27;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;2.4439,1.7052,0;2.1349,.7541,0;2.1348,-2.7774,0;2.753,2.6562,0;3.3707,-6.5817,0;2.4437,-3.7284,0;3.0617,-5.6306,0;2.7527,-4.6795,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;3.6801,5.5094,0;3.6796,-7.5327,0;3.3948,-3.4195,0;4.0128,-5.3216,0;1.8016,-4.9885,0;4.3221,4.2493,0;2.42,4.8674,0;3.062,3.6073,0;3.3711,4.5583,0;1.9684,1.8597,0;2.9194,1.5507,0;2.6104,.5996,0;1.6593,.9087,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.2774,2.8108,0;3.2285,2.5017,0;2.8951,-6.7361,0;3.8462,-6.4272,0;1.9682,-3.8829,0;2.5861,-5.7851,0;3.2282,-4.525,0;-.0003,-2.5116,0;-1.3017,-.2592,0;3.345,-7.9043,0;3.4988,-2.9304,0;4.3843,-5.6562,0;1.4301,-4.6539,0;4.6937,4.5838,0;2.0484,4.5328,0; |
| Duplicates | DB02290;DB03022;DB03812;DB03973 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02290.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02290.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02290.sdf |