| DB00300 (267) |
| Formula | C19H30N5O10P |
| MW | 519.45 |
| InChIKey | JFVZFKDSXNQEJW-HPHMPNDVNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 65 |
| Number_Heavy_Atoms | 35 |
| Number_Rings | 2 |
| Number_Bonds | 66 |
| Rotat_Bonds | 17 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 1 |
| ONatoms | 15 |
| HB_Donor | 1 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 7 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 15 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | 3.22 |
| logP | 3.6168 |
| PSA | 195.25 |
| MR | 120.917 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -401.37219 |
| PM7_Total_Energy_ev | -6799.18314 |
| PM7_Electronic_Energy_ev | -62310.73241 |
| PM7_Dipole_Debye | 7.78882 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.722 |
| PM7_LUMO_Energy_ev | -0.691 |
| PM7_COSMO_Area_square_ang | 472.38 |
| PM7_COSMO_Volue_cubic_ang | 589.46 |
| PM7_Electron_Affinity_ev | 0.691 |
| PM7_Ionization_Energy_ev | 8.722 |
| PM7_Energy_Gap_ev | 8.031 |
| PM7_Global_Hardness_ev | 4.0155 |
| PM7_Global_Softness_ev | 0.24903498941601296 |
| PM7_Chemical_Potential_ev | -4.7065 |
| PM7_Electronigativity_ev | 4.7065 |
| PM7_Back_Donation_Energy_ev | -1.003875 |
| PM7_Electrophilicity_ev | 2.7582047378906736 |
| OPENEYE_Name | [[(1~{R})-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(isopropoxycarbonyloxymethoxy)phosphoryl]oxymethyl isopropyl carbonate |
| SMILES | c1nc2c(c(n1)N)ncn2CC(C)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C |
| Canonical_SMILES | C[C@H](Cn1cnc2c1ncnc2N)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C |
| InChI | 1/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/f/h20H2 |
| InChI_3D | 1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1 |
| AuxInfo | 1/1/N:8,9,10,11,12,13,1,2,14,15,16,17,18,19,3,5,4,6,7,24,21,20,22,23,25,26,27,28,29,34,32,33,30,31,35/E:(1,2,3,4)(9,10)(12,13)(18,19)(25,26)(28,29)(31,32)(33,34)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;;;;;;;;s8s9;s10s11;s12s13;d1s4;s1d5;d2s3;s2s4s13;s5;d6;d7;;s6s14;s7s15;s6s17;s7s18;s14;s15;s16s19;s16d27s32s33;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s24;s24;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;5.0392,.7948,0;8.8933,-2.5438,0;3.5441,.9757,0;3.9601,2.932,0;9.9183,-3.6471,0;11.2566,-2.1609,0;2.7527,-4.6795,0;2.1348,-2.7774,0;4.679,-.8994,0;7.1991,-2.1836,0;4.3459,-3.1105,0;3.7521,1.9538,0;10.5875,-2.904,0;2.4437,-3.7284,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.0173,.5868,0;8.6853,-3.5219,0;5.6059,-3.7526,0;4.37,.0517,0;8.1502,-1.8746,0;4.7302,1.7459,0;9.8444,-2.2348,0;4.988,-1.8505,0;6.248,-2.4926,0;3.3948,-3.4195,0;5.297,-2.8015,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.0551,1.0797,0;4.0332,.8717,0;3.4402,.4866,0;4.4491,2.828,0;3.471,3.0359,0;4.064,3.421,0;10.2899,-3.9817,0;9.5467,-3.3125,0;9.5837,-4.0187,0;10.8851,-1.8263,0;11.6282,-2.4955,0;11.5912,-1.7893,0;3.2282,-4.525,0;2.2772,-4.834,0;2.9072,-5.1551,0;1.6592,-2.9319,0;2.6103,-2.6229,0;4.2035,-1.0539,0;5.1546,-.7449,0;7.3536,-2.6591,0;7.0446,-1.7081,0;4.5004,-3.586,0;4.1914,-2.635,0;3.263,2.0578,0;10.959,-3.2386,0;1.9682,-3.8829,0;-.433,1.25,0;.433,1.25,0; |
| Duplicates | DB00300 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00300.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00300.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00300.sdf |