CompChem-Database: details for selected entry

CHEMBL5187837 (2529771)

FormulaC60H87NO15
MW1062.34
InChIKeyZLJJIPIDQRBBGA-ODKGHGOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms163
Number_Heavy_Atoms76
Number_Rings10
Number_Bonds172
Rotat_Bonds19
Unbranched_Chain2
Chiral_Centers25
ONatoms16
HB_Donor9
HB_Acceptor9
OpenEye_HB_Donors9
OpenEye_HB_Acceptors15
Lipinski_HB_Donors9
Lipinski_HB_Acceptors16
Lipinski_Violations4
XLogP30
XLogP7.43
logP5.9114
PSA246.32
MR284.431
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-652.10515
PM7_Total_Energy_ev-13160.69512
PM7_Electronic_Energy_ev-199256.0689
PM7_Dipole_Debye7.0407
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.581
PM7_LUMO_Energy_ev-0.128
PM7_COSMO_Area_square_ang928.26
PM7_COSMO_Volue_cubic_ang1310.2
PM7_Electron_Affinity_ev0.128
PM7_Ionization_Energy_ev8.581
PM7_Energy_Gap_ev8.453
PM7_Global_Hardness_ev4.2265
PM7_Global_Softness_ev0.2366023896841358
PM7_Chemical_Potential_ev-4.3545
PM7_Electronigativity_ev4.3545
PM7_Back_Donation_Energy_ev-1.056625
PM7_Electrophilicity_ev2.2431882467762922
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})-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-~{N}-(4-phenylphenyl)-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carboxamide
SMILESc1ccc(cc1)c2ccc(cc2)NC(=O)C34CCC(C(C3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)C)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C)C
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)Nc2ccc(cc2)c2ccccc2)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/C60H87NO15/c1-30-21-26-60(55(70)61-36-17-15-35(16-18-36)34-13-11-10-12-14-34)28-27-58(8)37(42(60)31(30)2)19-20-40-57(7)24-23-41(56(5,6)39(57)22-25-59(40,58)9)74-54-51(76-53-48(68)46(66)44(64)33(4)72-53)49(69)50(38(29-62)73-54)75-52-47(67)45(65)43(63)32(3)71-52/h10-19,30-33,38-54,62-69H,20-29H2,1-9H3,(H,61,70)/f/h61H
InChI_3D1S/C60H87NO15/c1-30-21-26-60(55(70)61-36-17-15-35(16-18-36)34-13-11-10-12-14-34)28-27-58(8)37(42(60)31(30)2)19-20-40-57(7)24-23-41(56(5,6)39(57)22-25-59(40,58)9)74-54-51(76-53-48(68)46(66)44(64)33(4)72-53)49(69)50(38(29-62)73-54)75-52-47(67)45(65)43(63)32(3)71-52/h10-19,30-33,38-54,62-69H,20-29H2,1-9H3,(H,61,70)/t30-,31+,32+,33+,38-,39+,40-,41+,42+,43+,44+,45-,46-,47-,48-,49+,50-,51-,52+,53+,54+,57+,58-,59-,60+/m1/s1
AuxInfo1/1/N:51,52,53,54,58,59,56,55,57,1,2,3,4,5,6,7,8,9,13,16,18,17,19,24,23,21,20,22,60,28,29,40,41,10,11,12,14,42,27,26,30,25,34,35,31,32,37,38,33,36,39,43,44,45,15,50,48,46,49,47,61,73,69,70,66,67,71,72,68,62,63,64,65,74,75,76/E:(5,6)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:163cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;d13;;s13;;;;;s18;s20;s17;s19;s14;s16;s17;s18;s25s28;s19;;;;s31;s32;s33;s31;s32;s33;s34;s35;s36;s37;s38;s39;s14s20;s15s21s22s25;s24s26s27;s23s26s46;s27s30;s28;s29;s40;s41;s46;s48;s49;s50;s50;s42;s12s15;d15;s40s43;s41s44;s42s45;s31;s32;s33;s34;s35;s37;s38;s60;s30s45;s36s43;s39s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s54;s54;s55;s55;s55;s56;s56;s56;s57;s57;s57;s58;s58;s58;s59;s59;s59;s60;s60;s61;s66;s67;s68;s69;s70;s71;s72;s73;/rC:8.8694,19.2101,0;7.8853,19.3883,0;9.2125,18.2708,0;7.2379,18.6194,0;8.565,17.5019,0;5.9462,17.0856,0;7.2734,15.9681,0;5.2988,16.3168,0;6.6259,15.1992,0;7.5744,17.6723,0;6.9303,16.9074,0;5.6353,15.3696,0;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;.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;3.651,5.3107,0;1.2132,2.441,0;5.0193,3.6613,0;9.1914,19.5926,0;7.7158,19.8587,0;9.7048,18.1838,0;6.7459,18.7086,0;8.7365,17.0322,0;5.7767,17.556,0;7.7657,15.8811,0;4.8068,16.4059,0;6.7974,14.7295,0;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;.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;
DuplicatesCHEMBL5187837
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187837.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187837.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187837.sdf