| CHEMBL5192250_p0_t1 (2534624) |
| Formula | C15H25N7O5 |
| MW | 383.41 |
| InChIKey | DRVIISZUBVJKEW-AZJTUOQSNA-P |
| Entry_Date | 2023-09-01 |
| Net_Charge | 2 |
| Number_Atoms | 52 |
| Number_Heavy_Atoms | 27 |
| Number_Rings | 3 |
| Number_Bonds | 54 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 5 |
| ONatoms | 12 |
| HB_Donor | 5 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 9 |
| OpenEye_HB_Acceptors | 7 |
| Lipinski_HB_Donors | 5 |
| Lipinski_HB_Acceptors | 12 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -4.29 |
| logP | -5.0919 |
| PSA | 190.54 |
| MR | 94.7875 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 209.95741 |
| PM7_Total_Energy_ev | -4943.36913 |
| PM7_Electronic_Energy_ev | -42051.51505 |
| PM7_Dipole_Debye | 19.71932 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -14.528 |
| PM7_LUMO_Energy_ev | -6.671 |
| PM7_COSMO_Area_square_ang | 357.87 |
| PM7_COSMO_Volue_cubic_ang | 433.78 |
| PM7_Electron_Affinity_ev | 6.671 |
| PM7_Ionization_Energy_ev | 14.528 |
| PM7_Energy_Gap_ev | 7.857 |
| PM7_Global_Hardness_ev | 3.9285 |
| PM7_Global_Softness_ev | 0.2545500827287769 |
| PM7_Chemical_Potential_ev | -10.5995 |
| PM7_Electronigativity_ev | 10.5995 |
| PM7_Back_Donation_Energy_ev | -0.982125 |
| PM7_Electrophilicity_ev | 14.299274564082983 |
| OPENEYE_Name | [(1~{S},2~{R},3~{R},4~{S},5~{R})-5-azaniumyl-2-[2-[4-[(2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-3,4-dihydroxy-cyclohexyl]ammonium |
| SMILES | c1c(nnn1CCOC2C(CC(C(C2O)O)[NH3+])[NH3+])Cn3ccc(=O)[nH]c3=O |
| Canonical_SMILES | O[C@H]1[C@H](OCCn2nnc(c2)Cn2ccc(=O)[nH]c2=O)[C@@H]([NH3+])C[C@H]([C@@H]1O)[NH3+] |
| InChI | 1/C15H23N7O5/c16-9-5-10(17)14(13(25)12(9)24)27-4-3-22-7-8(19-20-22)6-21-2-1-11(23)18-15(21)26/h1-2,7,9-10,12-14,24-25H,3-6,16-17H2,(H,18,23,26)/p+2/fC15H25N7O5/h16-18H/q+2 |
| InChI_3D | 1S/C15H23N7O5/c16-9-5-10(17)14(13(25)12(9)24)27-4-3-22-7-8(19-20-22)6-21-2-1-11(23)18-15(21)26/h1-2,7,9-10,12-14,24-25H,3-6,16-17H2,(H,18,23,26)/p+2/t9-,10+,12+,13-,14-/m1/s1 |
| AuxInfo | 1/1/N:3,4,14,15,7,13,1,2,8,9,5,10,12,11,6,21,22,19,16,17,20,18,23,25,26,24,27/F:m/rA:52cCCCCCCCCCCCCCCCNNNNNN+N+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;;;s7;s7;s8;s9;s10s11;s2;;s14;s2;d16;s1s14s17;s5s6;s4s6s13;s8;s9;d5;d6;s10;s12;s11s15;s1;s3;s4;s7;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s19;s21;s21;s21;s22;s22;s22;s25;s26;/rC:.0592,4.8514,0;.8674,4.2626,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.7678,10.588,0;-1.8732,11.035,0;-2.8336,9.5901,0;-1.0361,10.4786,0;-1.9965,9.0337,0;-1.0935,9.4751,0;.8674,2.5126,0;-.2263,6.6116,0;-.8163,7.419,0;1.6769,4.8523,0;1.3684,5.8052,0;.3638,5.8043,0;1.7348,0,0;.8674,1.5126,0;-2.9141,12.4418,0;-3.5361,7.9873,0;.8674,-1.4976,0;2.6023,1.5026,0;-.3383,12.0835,0;.6453,9.6732,0;-1.4064,8.2263,0;-.4161,4.6961,0;-.4327,-.2506,0;-.4337,1.2538,0;-3.2647,10.5328,0;-2.9093,11.0675,0;-1.5287,11.3974,0;-3.3194,9.7087,0;-.5497,10.3628,0;-2.3421,8.6723,0;-.9533,8.9951,0;1.3674,2.5126,0;.3674,2.5126,0;.1774,6.9067,0;-.6299,6.3166,0;-1.22,7.1239,0;-.4127,7.714,0;2.1675,-.2506,0;-3.3161,12.1444,0;-2.5122,12.7392,0;-3.2115,12.8437,0;-3.9941,8.188,0;-3.0782,7.7866,0;-3.7369,7.5294,0;.1585,12.1401,0;.9427,9.2713,0; |
| Duplicates | CHEMBL5192250_p0_t1;CHEMBL5192250_p7_t1 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192250_p0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192250_p0_t1.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192250_p0_t1.sdf |