CompChem-Database: details for selected entry

CHEMBL5197979 (2540882)

FormulaC60H103NO28
MW1286.46
InChIKeyPHXBXHJKJIBTPI-ODKGHGOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms192
Number_Heavy_Atoms89
Number_Rings8
Number_Bonds199
Rotat_Bonds39
Unbranched_Chain3
Chiral_Centers33
ONatoms29
HB_Donor18
HB_Acceptor18
OpenEye_HB_Donors18
OpenEye_HB_Acceptors28
Lipinski_HB_Donors18
Lipinski_HB_Acceptors29
Lipinski_Violations3
XLogP30
XLogP-2.35
logP-4.0913
PSA465.31
MR306.046
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1275.58125
PM7_Total_Energy_ev-17215.94569
PM7_Electronic_Energy_ev-274976.02653
PM7_Dipole_Debye8.79774
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.118
PM7_LUMO_Energy_ev0.618
PM7_COSMO_Area_square_ang1086.92
PM7_COSMO_Volue_cubic_ang1525.57
PM7_Electron_Affinity_ev-0.618
PM7_Ionization_Energy_ev9.118
PM7_Energy_Gap_ev9.736
PM7_Global_Hardness_ev4.868
PM7_Global_Softness_ev0.20542317173377156
PM7_Chemical_Potential_ev-4.25
PM7_Electronigativity_ev4.25
PM7_Back_Donation_Energy_ev-1.217
PM7_Electrophilicity_ev1.8552280197206246
OPENEYE_Name~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[[(2~{R},3~{S},3~{a}~{R},5~{a}~{R},7~{S},9~{a}~{R},9~{b}~{R})-2-hydroxy-3~{a},6,6,9~{a}-tetramethyl-3-[(~{E},1~{R},7~{S},8~{S})-1,7,8,9-tetrahydroxy-1,5,9-trimethyl-dec-4-enyl]-1,2,3,4,5,5~{a},7,8,9,9~{b}-decahydrocyclopenta[a]naphthalen-7-yl]oxy]-4,5-dihydroxy-6-[[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide
SMILESC(=C(C)CC(C(C(C)(C)O)O)O)CCC(C1C(CC2C1(CCC3C2(CCC(C3(C)C)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)NC(=O)C)C)C)O)(C)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O[C@@H]([C@H]([C@@H]3O)O)CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4C[C@H]([C@H]3[C@@](CC/C=C(/C[C@@H]([C@@H](C(O)(C)C)O)O)C)(O)C)O)C)C)O[C@H]([C@@H]([C@H]2O)O)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C
InChI1/C60H103NO28/c1-24(18-28(65)50(77)57(6,7)78)12-11-15-60(10,79)49-27(64)19-34-58(8)17-14-35(56(4,5)33(58)13-16-59(34,49)9)86-55-48(43(74)40(71)32(85-55)23-82-52-44(75)38(69)29(66)21-80-52)89-54-47(42(73)37(68)25(2)83-54)88-51-36(61-26(3)63)46(41(72)31(20-62)84-51)87-53-45(76)39(70)30(67)22-81-53/h12,25,27-55,62,64-79H,11,13-23H2,1-10H3,(H,61,63)/f/h61H
InChI_3D1S/C60H103NO28/c1-24(18-28(65)50(77)57(6,7)78)12-11-15-60(10,79)49-27(64)19-34-58(8)17-14-35(56(4,5)33(58)13-16-59(34,49)9)86-55-48(43(74)40(71)32(85-55)23-82-52-44(75)38(69)29(66)21-80-52)89-54-47(42(73)37(68)25(2)83-54)88-51-36(61-26(3)63)46(41(72)31(20-62)84-51)87-53-45(76)39(70)30(67)22-81-53/h12,25,27-55,62,64-79H,11,13-23H2,1-10H3,(H,61,63)/b24-12+/t25-,27+,28-,29+,30-,31+,32+,33-,34+,35-,36+,37-,38-,39-,40+,41+,42+,43-,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,58-,59+,60+/m0/s1
AuxInfo1/1/N:42,44,43,47,48,50,51,45,46,49,52,1,4,5,56,6,7,53,8,54,10,9,55,2,31,3,16,57,18,17,32,33,11,12,15,14,25,21,20,26,24,22,23,28,27,19,29,30,13,58,34,36,35,37,38,41,60,39,40,59,61,80,62,68,81,70,69,76,72,71,77,75,73,74,79,78,82,84,83,64,63,89,65,66,67,85,86,87,88/E:(4,5)(6,7)/F:m/E:m/rA:192cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s4;s5;;;;s4;s8;;;s5;s8s13;s9;s10;s14;s17;s18;;;s19;s22;s23;s20;s21;s22;s23;s25;s24;s26;s14;s27;s28;s29;s30;s7s11s12;s6s12s13;s11s15;s2;s3;s31;s39;s40;s41;s41;;;;s1;s2;s32;s33;s52;s53;s57;s13s49s56;s50s51s58;s3s14;d3;s9s35;s10s36;s31s37;s32s34;s33s38;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;s28;s54;s57;s58;s59;s60;s15s38;s19s35;s29s34;s30s37;s36s55;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s58;s61;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;s84;/rC:11.0514,17.6342,0;12.0359,17.4589,0;2.7561,3.1364,0;5.5614,12.7949,0;6.5768,9.9643,0;6.21,13.5625,0;7.2314,10.7276,0;8.5473,12.4667,0;-.8675,1.5027,0;.4682,15.5702,0;5.8975,11.8531,0;7.5399,12.4333,0;7.9921,14.0005,0;2.467,4.8442,0;5.5874,10.1439,0;8.827,13.4354,0;-.8675,.4975,0;-.4038,16.0702,0;1.8182,4.0831,0;;-1.2669,15.5651,0;5.0837,5.9457,0;1.1408,9.69,0;.8337,4.2588,0;5.7347,6.7048,0;1.1409,10.69,0;.8675,.4975,0;-1.2668,14.5651,0;4.0998,6.1242,0;2.004,9.1849,0;5.3983,7.652,0;.4946,5.205,0;2.0129,11.1901,0;2.1278,5.7904,0;.8675,1.5027,0;-.3948,14.0651,0;3.7634,7.0714,0;2.876,9.685,0;6.8867,11.6723,0;7.1966,13.3812,0;5.2525,11.0867,0;12.3763,16.5186,0;3.3936,2.366,0;7.1247,7.939,0;6.2419,10.908,0;6.7808,15.0811,0;4.1325,12.4313,0;4.3837,10.5917,0;9.8842,14.6952,0;13.8471,21.1629,0;15.2562,21.2838,0;10.4073,16.8692,0;12.6799,18.2239,0;-.629,6.5467,0;.8893,12.5317,0;9.7633,16.1042,0;13.324,18.9888,0;13.968,19.7538,0;9.1192,15.3392,0;14.6121,20.5188,0;3.1045,4.0737,0;1.7701,2.9695,0;0,2.0104,0;.4771,14.5651,0;4.411,7.8402,0;1.1399,5.9756,0;2.8848,10.6901,0;10.4484,12.7769,0;-1.4629,-1.1481,0;-1.5352,17.4052,0;1.1236,-1.3417,0;-2.9897,15.2578,0;4.7353,5.0083,0;.5359,8.0479,0;-.8909,3.9617,0;6.8465,5.3533,0;-.5829,10.3879,0;2.5912,.7997,0;-1.8621,12.9194,0;-1.2711,7.3133,0;12.559,19.6329,0;14.733,19.1098,0;8.3542,15.9833,0;15.3771,19.8748,0;3.8619,9.8518,0;1.2132,2.441,0;3.1138,5.9573,0;2.6437,8.4164,0;.2472,13.2984,0;10.8811,18.1043,0;5.2417,13.1794,0;5.1271,12.5472,0;6.4026,9.4957,0;7.0076,9.7105,0;6.3838,14.0313,0;5.7781,13.8145,0;7.5502,10.3424,0;7.6652,10.9763,0;8.5115,11.968,0;9.0395,12.379,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.6369,16.0409,0;.9612,15.4868,0;6.2213,12.2341,0;7.0481,12.5232,0;7.6454,14.3608,0;2.9015,5.0916,0;5.5844,9.6439,0;9.0625,13.8764,0;-1.36,.5838,0;-.0839,16.4545,0;2.2498,3.8306,0;-.321,-.3833,0;-1.4397,16.0343,0;5.5145,5.6919,0;.6486,9.7778,0;.8322,3.7588,0;6.1699,6.951,0;.9708,11.1602,0;1.0376,.0273,0;-1.7593,14.6514,0;4.0968,5.6242,0;1.6807,8.8035,0;5.4042,8.152,0;.0608,4.9563,0;2.3339,11.5734,0;2.1322,6.2904,0;1.3597,1.4149,0;-.7158,13.6817,0;3.3289,6.824,0;3.0447,9.2143,0;11.9062,16.3484,0;12.8465,16.6889,0;12.5466,16.0485,0;3.7788,2.6848,0;3.0084,2.0472,0;3.7124,1.9808,0;7.2067,7.4458,0;7.0427,8.4322,0;7.6179,8.021,0;5.8597,11.2304,0;6.624,10.5855,0;5.9194,10.5258,0;7.2665,15.1999,0;6.662,15.5667,0;6.2951,14.9622,0;4.5167,12.7514,0;3.7483,12.1113,0;3.8125,12.8155,0;4.1362,11.0261,0;4.6312,10.1572,0;3.9492,10.3441,0;9.5622,14.3127,0;10.2062,15.0777,0;10.2667,14.3731,0;13.5251,20.7804,0;14.1691,21.5454,0;13.4646,21.4849,0;15.6386,20.9618,0;14.8737,21.6058,0;15.5782,21.6663,0;10.0248,17.1912,0;10.7898,16.5472,0;12.2974,18.5459,0;13.0624,17.9018,0;-.2457,6.8677,0;-1.0124,6.2257,0;.5059,12.2107,0;1.2726,12.8528,0;9.3808,16.4262,0;10.1457,15.7822,0;13.7065,18.6668,0;13.5856,20.0759,0;3.5975,4.1572,0;10.5171,12.2816,0;-1.9551,-1.2359,0;-1.3665,17.8759,0;.9521,-1.8113,0;-3.3119,15.6402,0;5.054,4.6231,0;.0431,7.963,0;-1.0637,3.4925,0;7.3397,5.4353,0;-.9039,10.7712,0;2.9122,.4164,0;-2.3543,12.8316,0;-1.0996,7.783,0;12.0889,19.4627,0;14.6454,18.6175,0;8.4419,16.4755,0;15.8472,20.045,0;
DuplicatesCHEMBL5197979
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197979.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197979.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197979.sdf