CompChem-Database: details for selected entry

CHEMBL5192500_p7 (2534885)

FormulaC46H59N8O8
MW852.02
InChIKeyALGLFKGDQKODBT-GCGRKHQVNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms121
Number_Heavy_Atoms62
Number_Rings6
Number_Bonds126
Rotat_Bonds23
Unbranched_Chain3
Chiral_Centers6
ONatoms16
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors8
OpenEye_HB_Acceptors10
Lipinski_HB_Donors6
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP2.69
logP4.0141
PSA237.49
MR234.68
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-89.44804
PM7_Total_Energy_ev-10291.75024
PM7_Electronic_Energy_ev-138025.82929
PM7_Dipole_Debye19.96269
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.488
PM7_LUMO_Energy_ev-3.912
PM7_COSMO_Area_square_ang770.48
PM7_COSMO_Volue_cubic_ang1051.05
PM7_Electron_Affinity_ev3.912
PM7_Ionization_Energy_ev10.488
PM7_Energy_Gap_ev6.576
PM7_Global_Hardness_ev3.288
PM7_Global_Softness_ev0.30413625304136255
PM7_Chemical_Potential_ev-7.2
PM7_Electronigativity_ev7.2
PM7_Back_Donation_Energy_ev-0.822
PM7_Electrophilicity_ev7.883211678832117
OPENEYE_Name[(2~{R},5~{S})-2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-6-[2-(3-methoxyphenyl)ethylamino]-5-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)butanoyl]amino]-6-oxo-hexyl]-benzyl-ammonium
SMILESc1ccc(cc1)C[NH2+]CC(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)NCCc5cccc(c5)OC)NC(=O)CC(C6=C(C(=O)C(=C(C6=O)C)C)C)(C)C
Canonical_SMILESCOc1cccc(c1)CCNC(=O)[C@@H](NC(=O)CC(C1=C(C)C(=O)C(=C(C1=O)C)C)(C)C)CC[C@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)C[NH2+]Cc1ccccc1
InChI1/C46H58N8O8/c1-26-27(2)39(57)36(28(3)38(26)56)46(4,5)21-35(55)53-33(44(60)49-18-17-29-13-10-14-32(19-29)61-6)16-15-31(23-48-22-30-11-8-7-9-12-30)20-34-40(58)41(59)45(62-34)54-25-52-37-42(47)50-24-51-43(37)54/h7-14,19,24-25,31,33-34,40-41,45,48,58-59H,15-18,20-23H2,1-6H3,(H,49,60)(H,53,55)(H2,47,50,51)/p+1/fC46H59N8O8/h48-49,53H,47H2/q+1
InChI_3D1S/C46H58N8O8/c1-26-27(2)39(57)36(28(3)38(26)56)46(4,5)21-35(55)53-33(44(60)49-18-17-29-13-10-14-32(19-29)61-6)16-15-31(23-48-22-30-11-8-7-9-12-30)20-34-40(58)41(59)45(62-34)54-25-52-37-42(47)50-24-51-43(37)54/h7-14,19,24-25,31,33-34,40-41,45,48,58-59H,15-18,20-23H2,1-6H3,(H,49,60)(H,53,55)(H2,47,50,51)/p+1/t31-,33+,34-,40-,41-,45-/m1/s1
AuxInfo1/1/N:30,31,32,33,34,35,1,2,3,4,5,6,7,8,41,40,36,42,9,39,38,37,43,10,11,18,19,20,13,12,45,15,44,28,24,21,14,22,23,26,27,17,16,25,29,46,51,54,52,48,47,49,53,50,57,55,56,60,61,58,62,59/E:(4,5)(8,9)(11,12)/F:m/E:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d5s6;s7d9;;d8s9;d14;s14;;d18;;d20;s18s20;s19s21;;;;s26;s26;s27;s18;s19;s20;;;;s13;s12;s24;s28;;s40;s36;;s25s40;s39s41s43;s21s33s34s38;d10s16;s10d17;d11s14;s11s16s29;s17;s25s42;s24s44;s37s43;d22;d23;d24;d25;s28s29;s26;s27;s15s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s51;s51;s52;s53;s54;s60;s61;s54;/rC:-5.5136,-4.743,0;-4.7726,-4.0714,0;-5.3081,-5.7217,0;8.7642,-9.3795,0;-3.8165,-4.3816,0;-4.352,-6.032,0;7.8143,-9.0667,0;9.5119,-8.7076,0;8.3523,-7.4171,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.6013,-5.3635,0;7.6046,-8.0889,0;.868,-.5079,0;9.3097,-7.723,0;.868,-1.515,0;;1.6331,-14.6893,0;2.6169,-14.4828,0;1.2767,-12.9913,0;2.2605,-12.7848,0;.968,-13.9425,0;2.9355,-13.5295,0;3.4178,-9.2179,0;4.0082,-7.8325,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;1.3203,-15.6391,0;3.2819,-15.2296,0;.1071,-11.6896,0;1.8494,-10.8116,0;3.7517,-11.4289,0;11.0043,-7.3647,0;6.6534,-7.7803,0;-2.6501,-5.6721,0;3.1092,-10.1691,0;.512,-5.6468,0;2.1058,-7.2152,0;1.1546,-6.9066,0;5.7022,-7.4716,0;-.7478,-6.2894,0;3.057,-7.5238,0;.2034,-6.598,0;2.8006,-11.1203,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;4.751,-7.163,0;2.7484,-8.475,0;-1.6989,-5.9807,0;-.0106,-14.148,0;3.9142,-13.3241,0;4.3959,-9.0096,0;4.2165,-8.8105,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;10.0536,-7.0546,0;-5.9892,-4.5887,0;-4.8775,-3.5825,0;-5.68,-6.0559,0;8.8669,-9.8688,0;-3.4461,-4.0458,0;-4.2492,-6.5213,0;7.4424,-9.4009,0;9.9868,-8.864,0;8.2474,-6.9282,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.8454,-15.4827,0;1.7952,-15.7956,0;1.1639,-16.1141,0;2.9085,-15.5622,0;3.6553,-14.8971,0;3.6145,-15.603,0;.4791,-11.3554,0;-.2648,-12.0237,0;-.227,-11.3176,0;1.6951,-11.2872,0;2.0037,-10.336,0;1.3738,-10.6573,0;3.906,-10.9533,0;3.5974,-11.9045,0;4.2273,-11.5832,0;10.8493,-7.84,0;11.1593,-6.8893,0;11.4797,-7.5197,0;6.4991,-8.2559,0;6.8077,-7.3047,0;-2.4958,-5.1965,0;-2.8044,-6.1477,0;3.5848,-10.3234,0;2.6336,-10.0148,0;.9876,-5.8011,0;.0365,-5.4925,0;2.2601,-6.7396,0;1.9515,-7.6908,0;1.3089,-6.431,0;1.0003,-7.3822,0;5.5479,-7.9472,0;5.8565,-6.9961,0;-.9021,-6.7649,0;-.5934,-5.8138,0;3.2113,-7.0483,0;.0491,-7.0736,0;-.433,1.25,0;.433,1.25,0;4.6469,-6.674,0;2.2593,-8.5792,0;-1.5446,-5.5051,0;3.8376,-5.2154,0;4.5074,-2.8213,0;-1.8533,-6.4563,0;
DuplicatesCHEMBL5192500_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192500_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192500_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192500_p7.sdf