| ChEBI8798_s0_p0_t0 (3933) |
| Formula | C17H22N4O6 |
| MW | 378.38 |
| InChIKey | UTKDOUCGQVLJIN-UYBDAZJANA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 49 |
| Number_Heavy_Atoms | 27 |
| Number_Rings | 3 |
| Number_Bonds | 51 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 4 |
| ONatoms | 10 |
| HB_Donor | 6 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 6 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -1.52 |
| logP | -1.4054 |
| PSA | 154.72 |
| MR | 109.535 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -215.04241 |
| PM7_Total_Energy_ev | -4901.92505 |
| PM7_Electronic_Energy_ev | -39833.29298 |
| PM7_Dipole_Debye | 6.4462 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.471 |
| PM7_LUMO_Energy_ev | -1.263 |
| PM7_COSMO_Area_square_ang | 362.79 |
| PM7_COSMO_Volue_cubic_ang | 428.09 |
| PM7_Electron_Affinity_ev | 1.263 |
| PM7_Ionization_Energy_ev | 8.471 |
| PM7_Energy_Gap_ev | 7.208 |
| PM7_Global_Hardness_ev | 3.604 |
| PM7_Global_Softness_ev | 0.27746947835738067 |
| PM7_Chemical_Potential_ev | -4.867 |
| PM7_Electronigativity_ev | 4.867 |
| PM7_Back_Donation_Energy_ev | -0.901 |
| PM7_Electrophilicity_ev | 3.2863053551609323 |
| OPENEYE_Name | (4~{a}~{R})-7,8-dimethyl-10-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]-4~{a},5-dihydrobenzo[g]pteridine-2,4-dione |
| SMILES | c1c(c(cc2c1NC3C(=NC(=O)NC3=O)N2CC(C(C(CO)O)O)O)C)C |
| Canonical_SMILES | OC[C@H]([C@H]([C@H](CN1C2=NC(=O)NC(=O)[C@@H]2Nc2c1cc(C)c(c2)C)O)O)O |
| InChI | 1/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-14,18,22-25H,5-6H2,1-2H3,(H,20,26,27)/f/h20H |
| InChI_3D | 1S/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-14,18,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,13+,14-/m0/s1 |
| AuxInfo | 1/1/N:11,12,1,2,13,14,3,4,5,6,15,16,10,17,7,8,9,19,18,20,21,24,25,26,27,22,23/F:m/rA:49cCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;;s7s8;s3;s4;;;s13;s14;s15s16;d7s9;s5s10;s8s9;s6s7s13;d8;d9;s14;s15;s16;s17;s1;s2;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s20;s24;s25;s26;s27;/rC:.8679,1.5134,0;.8679,-.4978,0;0,1.0056,0;;1.7358,1.0056,0;1.7371,0,0;3.4738,-.0003,0;4.3415,1.5149,0;5.2158,.0003,0;3.4735,1.0078,0;-.8675,1.5031,0;-.8653,-.5012,0;2.6028,-1.4989,0;2.599,-5.4989,0;2.6019,-2.4989,0;2.6,-4.4989,0;2.6009,-3.4989,0;4.3422,-.5013,0;2.6012,1.5123,0;5.2154,1.0084,0;2.6038,-.4989,0;4.3398,2.5149,0;6.0813,-.5006,0;2.5981,-6.4989,0;3.6019,-2.4998,0;3.6,-4.4998,0;1.6009,-3.4979,0;.8679,2.0134,0;.8677,-.9978,0;3.4724,1.5078,0;-.6187,1.9368,0;-1.3012,1.7518,0;-1.1162,1.0694,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;2.1028,-1.4984,0;3.1028,-1.4994,0;2.099,-5.4984,0;3.099,-5.4994,0;2.1019,-2.4984,0;2.1,-4.4984,0;3.1009,-3.4994,0;2.5999,2.0123,0;5.6486,1.2581,0;2.1648,-6.7485,0;3.8523,-2.0671,0;3.8496,-4.9331,0;1.3514,-3.0647,0; |
| Duplicates | ChEBI8798_s0_p0_t0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8798_s0_p0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8798_s0_p0_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8798_s0_p0_t0.sdf |