CompChem-Database: details for selected entry

CHEMBL5195094 (2537767)

FormulaC56H87NO17
MW1046.3
InChIKeyJFPIDZFDYVFISK-DWJIEDQXNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms161
Number_Heavy_Atoms74
Number_Rings9
Number_Bonds169
Rotat_Bonds20
Unbranched_Chain2
Chiral_Centers25
ONatoms18
HB_Donor9
HB_Acceptor9
OpenEye_HB_Donors9
OpenEye_HB_Acceptors15
Lipinski_HB_Donors9
Lipinski_HB_Acceptors18
Lipinski_Violations4
XLogP30
XLogP5.29
logP4.2616
PSA264.78
MR271.979
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-743.23435
PM7_Total_Energy_ev-13259.23108
PM7_Electronic_Energy_ev-200883.5611
PM7_Dipole_Debye5.92274
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.308
PM7_LUMO_Energy_ev0.183
PM7_COSMO_Area_square_ang888.2
PM7_COSMO_Volue_cubic_ang1281.46
PM7_Electron_Affinity_ev-0.183
PM7_Ionization_Energy_ev8.308
PM7_Energy_Gap_ev8.491
PM7_Global_Hardness_ev4.2455
PM7_Global_Softness_ev0.2355435166647038
PM7_Chemical_Potential_ev-4.0625
PM7_Electronigativity_ev4.0625
PM7_Back_Donation_Energy_ev-1.061375
PM7_Electrophilicity_ev1.9436940584147921
OPENEYE_Name(1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-~{N}-(2,6-dimethoxyphenyl)-10-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy]tetrahydropyran-2-yl]oxy-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carboxamide
SMILESc1cc(c(c(c1)OC)NC(=O)C23CCC(C(C2C4=CCC5C6(CCC(C(C6CCC5(C4(CC3)C)C)(C)C)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)Nc2c(OC)cccc2OC)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI1/C56H87NO17/c1-26-17-22-56(51(66)57-38-31(67-10)13-12-14-32(38)68-11)24-23-54(8)30(37(56)27(26)2)15-16-35-53(7)20-19-36(52(5,6)34(53)18-21-55(35,54)9)72-50-47(74-49-44(64)42(62)40(60)29(4)70-49)45(65)46(33(25-58)71-50)73-48-43(63)41(61)39(59)28(3)69-48/h12-15,26-29,33-37,39-50,58-65H,16-25H2,1-11H3,(H,57,66)/f/h57H
InChI_3D1S/C56H87NO17/c1-26-17-22-56(51(66)57-38-31(67-10)13-12-14-32(38)68-11)24-23-54(8)30(37(56)27(26)2)15-16-35-53(7)20-19-36(52(5,6)34(53)18-21-55(35,54)9)72-50-47(74-49-44(64)42(62)40(60)29(4)70-49)45(65)46(33(25-58)71-50)73-48-43(63)41(61)39(59)28(3)69-48/h12-15,26-29,33-37,39-50,58-65H,16-25H2,1-11H3,(H,57,66)/t26-,27+,28+,29+,33-,34+,35-,36+,37+,39+,40+,41-,42-,43-,44-,45+,46-,47-,48+,49+,50+,53+,54-,55-,56+/m1/s1
AuxInfo1/1/N:45,46,47,48,52,53,50,49,51,54,55,1,2,3,7,10,12,11,13,18,17,15,14,16,56,22,23,34,35,8,5,6,36,21,20,24,19,4,28,29,25,26,31,32,27,30,33,37,38,39,9,44,42,40,43,41,57,69,65,66,62,63,67,68,64,58,70,71,59,60,61,72,73,74/E:(5,6)(10,11)(13,14)(31,32)(67,68)/F:m/E:m/rA:161cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;;s7;;;;;s12;s14;s11;s13;s8;s10;s11;s12;s19s22;s13;;;;s25;s26;s27;s25;s26;s27;s28;s29;s30;s31;s32;s33;s8s14;s9s15s16s19;s18s20s21;s17s20s40;s21s24;s22;s23;s34;s35;s40;s42;s43;s44;s44;;;s36;s4s9;d9;s34s37;s35s38;s36s39;s25;s26;s27;s28;s29;s31;s32;s56;s5s54;s6s55;s24s39;s30s37;s33s38;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s54;s54;s55;s55;s55;s56;s56;s57;s62;s63;s64;s65;s66;s67;s68;s69;/rC:6.92,16.9091,0;5.9345,17.0788,0;7.2649,15.965,0;5.6353,15.3696,0;5.2904,16.3138,0;6.6243,15.1904,0;1.9129,10.9295,0;2.5678,11.6984,0;4.0067,14.7801,0;2.2499,9.9756,0;5.2452,9.4329,0;1.5247,14.5809,0;3.2739,7.1354,0;4.2355,12.3015,0;2.532,14.4052,0;3.8856,13.2636,0;4.9014,10.3865,0;2.9422,8.0803,0;2.2217,12.6564,0;3.2523,9.7897,0;4.5812,8.6595,0;.8685,13.7938,0;1.2169,12.836,0;4.2656,6.9492,0;;7.7404,3.8232,0;2.4235,2.8768,0;-.8675,.4975,0;7.7404,2.8232,0;1.5589,3.3794,0;.8675,.4975,0;6.8773,4.3283,0;3.2939,3.3692,0;-.8675,1.5027,0;6.8685,2.3231,0;1.5648,4.3846,0;.8675,1.5027,0;6.0053,3.8282,0;3.2998,4.3744,0;3.5672,11.5179,0;2.8794,13.4415,0;3.5923,8.8402,0;3.9055,10.5653,0;4.9172,7.7144,0;-.2591,15.1321,0;-.5068,12.5337,0;-1.4725,3.1448,0;5.745,.9814,0;2.9198,10.7557,0;3.9269,7.8979,0;4.2452,9.6248,0;5.5544,6.9437,0;6.4392,8.5782,0;3.9638,17.4275,0;6.5829,12.7799,0;.9695,6.0302,0;4.9912,14.6047,0;3.6663,15.7204,0;0,2.0104,0;5.9965,2.8231,0;2.4353,4.8872,0;1.1236,-1.3417,0;8.3453,5.4654,0;3.5392,1.5286,0;-1.4629,-1.1481,0;9.4641,3.1254,0;1.8525,.6702,0;5.7576,5.6732,0;.6293,6.9705,0;4.3056,16.4877,0;7.2248,13.5467,0;3.651,5.3107,0;1.2132,2.441,0;5.0193,3.6613,0;7.2404,17.293,0;5.7629,17.5484,0;7.7577,15.8802,0;1.4212,11.0204,0;1.7567,9.8933,0;2.2454,9.4756,0;5.5633,9.0471,0;5.6797,9.6803,0;1.6946,15.0512,0;1.091,14.8297,0;2.7805,7.0542,0;3.2683,6.6355,0;4.5548,11.9167,0;4.6692,12.5502,0;3.0246,14.4913,0;2.5319,14.9052,0;4.3781,13.3503,0;3.8858,13.7636,0;5.3941,10.4719,0;4.9029,10.8865,0;2.6247,8.4665,0;2.5065,7.835,0;2.714,12.5692,0;2.9282,9.409,0;4.2572,8.2787,0;.4357,13.5434,0;1.2161,12.336,0;4.6965,6.6955,0;-.321,-.3833,0;8.2327,3.7355,0;2.1002,2.4954,0;-1.36,.5838,0;7.9105,2.353,0;1.067,3.4686,0;1.0376,.0273,0;7.2005,4.7097,0;3.4612,2.898,0;-1.3597,1.4149,0;7.1895,1.9398,0;1.0721,4.2997,0;1.3597,1.4149,0;5.8366,4.2989,0;3.7915,4.2837,0;.1232,15.4543,0;-.6415,14.8099,0;-.5813,15.5145,0;-.5931,13.0262,0;-.4204,12.0412,0;-.9992,12.4473,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;6.1283,.6604,0;5.3616,1.3024,0;5.424,.598,0;2.5387,11.0794,0;3.3009,10.4321,0;2.5961,10.3746,0;3.4557,7.7306,0;4.3981,8.0652,0;4.0942,7.4267,0;3.7749,9.4549,0;4.7155,9.7946,0;4.4151,9.1545,0;5.169,6.6251,0;5.9397,7.2623,0;5.873,6.5583,0;6.686,8.1433,0;6.1924,9.013,0;6.874,8.825,0;4.4337,17.5984,0;3.4939,17.2566,0;3.7929,17.8974,0;6.1995,13.1008,0;6.9664,12.4589,0;6.262,12.3965,0;.4993,5.8601,0;1.4397,6.2003,0;5.1613,14.1346,0;.9521,-1.8113,0;8.8381,5.5503,0;3.365,1.0599,0;-1.9551,-1.2359,0;9.7852,2.7421,0;2.1735,.2869,0;5.2649,5.5883,0;.137,7.0583,0;
DuplicatesCHEMBL5195094
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195094.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195094.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195094.sdf