| DB02135 (2393) |
| Formula | C14H23N4O11P |
| MW | 454.33 |
| InChIKey | VBXZSBKAJFXURR-VPEMQSQHNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 53 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 2 |
| Number_Bonds | 54 |
| Rotat_Bonds | 17 |
| Unbranched_Chain | 5 |
| 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 | -3.77 |
| logP | -3.8559 |
| PSA | 250.14 |
| MR | 100.332 |
| ABS | 0.17 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -522.34238 |
| PM7_Total_Energy_ev | -6202.72454 |
| PM7_Electronic_Energy_ev | -47976.04695 |
| PM7_Dipole_Debye | 1.22113 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.143 |
| PM7_LUMO_Energy_ev | -0.827 |
| PM7_COSMO_Area_square_ang | 421.33 |
| PM7_COSMO_Volue_cubic_ang | 473.11 |
| PM7_Electron_Affinity_ev | 0.827 |
| PM7_Ionization_Energy_ev | 9.143 |
| PM7_Energy_Gap_ev | 8.316 |
| PM7_Global_Hardness_ev | 4.158 |
| PM7_Global_Softness_ev | 0.2405002405002405 |
| PM7_Chemical_Potential_ev | -4.985 |
| PM7_Electronigativity_ev | 4.985 |
| PM7_Back_Donation_Energy_ev | -1.0395 |
| PM7_Electrophilicity_ev | 2.9882425444925445 |
| OPENEYE_Name | 4-[2,6,8-trioxo-9-[(2~{R},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]-3~{H}-purin-7-yl]butyl dihydrogen phosphate |
| SMILES | c12c([nH]c(=O)[nH]c1=O)n(c(=O)n2CCCCOP(=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)CCCCOP(=O)(O)O)O)O)O |
| InChI | 1/C14H23N4O11P/c19-6-8(21)10(22)7(20)5-18-11-9(12(23)16-13(24)15-11)17(14(18)25)3-1-2-4-29-30(26,27)28/h7-8,10,19-22H,1-6H2,(H2,26,27,28)(H2,15,16,23,24)/f/h15-16,26-27H |
| InChI_3D | 1S/C14H23N4O11P/c19-6-8(21)10(22)7(20)5-18-11-9(12(23)16-13(24)15-11)17(14(18)25)3-1-2-4-29-30(26,27)28/h7-8,10,19-22H,1-6H2,(H2,26,27,28)(H2,15,16,23,24)/t7-,8-,10+/m1/s1 |
| AuxInfo | 1/1/N:6,7,8,10,9,11,12,13,1,14,2,3,4,5,15,16,17,18,23,24,25,26,19,20,21,22,27,28,29,30/E:(26,27,28)/F:6,7,8,10,9,11,12,13,1,14,2,3,4,5,15,16,17,18,23,24,25,26,19,20,21,27,28,22,29,30/E:(26,27)/rA:53cCCCCCCCCCCCCCCNNNNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;;s7;;s9;s11;s12s13;s2s4;s3s4;s1s5s8;s2s5s9;d3;d4;d5;;s11;s12;s13;s14;;;s10;d22s27s28s29;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s23;s24;s25;s26;s27;s28;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;2.4439,1.7052,0;2.753,2.6562,0;2.1349,.7541,0;2.1348,-2.7774,0;3.062,3.6073,0;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;3.9892,6.4604,0;3.6796,-7.5327,0;3.3948,-3.4195,0;4.0128,-5.3216,0;1.8016,-4.9885,0;4.6311,5.2003,0;2.7291,5.8184,0;3.3711,4.5583,0;3.6801,5.5094,0;2.9194,1.5507,0;1.9684,1.8597,0;2.2774,2.8108,0;3.2285,2.5017,0;2.6104,.5996,0;1.6593,.9087,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.5865,3.7618,0;3.5375,3.4528,0;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;5.0027,5.5349,0;2.3575,5.4839,0; |
| Duplicates | DB02135;DB02711 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02135.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02135.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02135.sdf |