| CHEMBL5189924_s0_p0 (2532068) |
| Formula | C18H19F6N7O4 |
| MW | 511.39 |
| InChIKey | KGGOSMYISLXZHL-BHGZWSCYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 35 |
| Number_Rings | 4 |
| Number_Bonds | 57 |
| Rotat_Bonds | 7 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 4 |
| ONatoms | 11 |
| HB_Donor | 7 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 9 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 9 |
| Lipinski_HB_Acceptors | 11 |
| Lipinski_Violations | 3 |
| XLogP3 | 0 |
| XLogP | -1.37 |
| logP | 0.4251 |
| PSA | 176.82 |
| MR | 119.26 |
| ABS | 0.17 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -370.44912 |
| PM7_Total_Energy_ev | -7745.54813 |
| PM7_Electronic_Energy_ev | -62249.77235 |
| PM7_Dipole_Debye | 6.53353 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.336 |
| PM7_LUMO_Energy_ev | -1.789 |
| PM7_COSMO_Area_square_ang | 426.4 |
| PM7_COSMO_Volue_cubic_ang | 510.98 |
| PM7_Electron_Affinity_ev | 1.789 |
| PM7_Ionization_Energy_ev | 9.336 |
| PM7_Energy_Gap_ev | 7.547 |
| PM7_Global_Hardness_ev | 3.7735 |
| PM7_Global_Softness_ev | 0.26500596263415926 |
| PM7_Chemical_Potential_ev | -5.5625 |
| PM7_Electronigativity_ev | 5.5625 |
| PM7_Back_Donation_Energy_ev | -0.943375 |
| PM7_Electrophilicity_ev | 4.099828574267921 |
| OPENEYE_Name | ~{N}-[(3~{a}~{S},4~{R},9~{S},10~{a}~{S})-10,10-dihydroxy-4-(hydroxymethyl)-2,6-diimino-3,3~{a},4,5,8,9-hexahydro-1~{H}-pyrrolo[1,2-c]purin-9-yl]-2,5-bis(trifluoromethyl)benzamide |
| SMILES | c1cc(c(cc1C(F)(F)F)C(=O)NC2CN3C(=N)NC(C4C3(C2(O)O)NC(=N)N4)CO)C(F)(F)F |
| Canonical_SMILES | OC[C@@H]1NC(=N)N2[C@@]3([C@H]1NC(=N)N3)C(O)(O)[C@H](C2)NC(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F |
| InChI | 1/C18H19F6N7O4/c19-17(20,21)6-1-2-8(18(22,23)24)7(3-6)12(33)28-10-4-31-14(26)27-9(5-32)11-15(31,16(10,34)35)30-13(25)29-11/h1-3,9-11,32,34-35H,4-5H2,(H2,26,27)(H,28,33)(H3,25,29,30)/f/h25-30H |
| InChI_3D | 1S/C18H19F6N7O4/c19-17(20,21)6-1-2-8(18(22,23)24)7(3-6)12(33)28-10-4-31-14(26)27-9(5-32)11-15(31,16(10,34)35)30-13(25)29-11/h1-3,9-11,32,34-35H,4-5H2,(H2,26,27)(H,28,33)(H3,25,29,30)/t9-,10-,11-,15-/m0/s1 |
| AuxInfo | 1/1/N:1,2,3,10,16,5,4,6,13,12,11,9,7,8,14,15,17,18,30,31,32,33,34,35,19,20,22,25,21,23,24,29,26,27,28/E:(19,20,21)(22,23,24)(34,35)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFFFFFHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s4;;;s10;s11;s11;s12s14;s13;s5;s6;w7;w8;s7s11;s8s13;s7s14;s8s10s14;s9s12;d9;s15;s15;s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s10;s10;s11;s12;s13;s16;s16;s19;s20;s21;s22;s23;s25;s27;s28;s29;/rC:-6.6771,5.7298,0;-5.9361,6.409,0;-5.5048,4.4508,0;-4.7638,5.1301,0;-6.4577,4.7542,0;-4.9757,6.1126,0;1.2097,3.0867,0;-.8675,.4976,0;-3.0963,4.5992,0;-1.6183,2.1708,0;.8636,1.5048,0;-1.215,3.0914,0;.8674,.4976,0;0,2.0102,0;-.2148,2.9922,0;1.465,-1.1472,0;-7.1949,4.0785,0;-4.2385,6.7883,0;2.0936,4.5971,0;-1.7328,-.0036,0;1.6113,2.17,0;;.2139,2.9879,0;-.8675,1.5026,0;-2.8825,3.6223,0;-2.3571,5.2727,0;-.2251,4.7422,0;1.5245,3.1854,0;1.8064,-2.0871,0;-6.5192,3.3413,0;-7.8706,4.8156,0;-7.932,3.4027,0;-4.9142,7.5255,0;-3.5628,6.0512,0;-3.5014,7.464,0;-7.1542,5.8794,0;-6.0459,6.8969,0;-5.3972,3.9626,0;-1.9098,1.7646,0;-2.0528,2.4182,0;1.3201,1.3009,0;-1.1139,3.5811,0;1.3597,.5852,0;1.9349,-.9765,0;.995,-1.3179,0;2.5936,4.5941,0;-1.7321,-.5036,0;2.0997,2.0631,0;0,-.5,0;-.1185,3.3614,0;-3.2521,3.2855,0;.2065,4.9947,0;1.7252,3.6433,0;2.2988,-2.1742,0; |
| Duplicates | CHEMBL5189924_s0_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189924_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189924_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189924_s0_p0.sdf |