CompChem-Database: details for selected entry

CHEMBL5192728 (2535150)

FormulaC54H90O26
MW1155.29
InChIKeyPWHXPMZFXKMGKA-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms170
Number_Heavy_Atoms80
Number_Rings8
Number_Bonds177
Rotat_Bonds33
Unbranched_Chain3
Chiral_Centers30
ONatoms26
HB_Donor15
HB_Acceptor16
OpenEye_HB_Donors15
OpenEye_HB_Acceptors24
Lipinski_HB_Donors15
Lipinski_HB_Acceptors26
Lipinski_Violations3
XLogP30
XLogP-1.01
logP-2.9347
PSA412.82
MR272.468
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1171.03252
PM7_Total_Energy_ev-15526.46862
PM7_Electronic_Energy_ev-231586.01726
PM7_Dipole_Debye8.65363
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.784
PM7_LUMO_Energy_ev0.573
PM7_COSMO_Area_square_ang975.4
PM7_COSMO_Volue_cubic_ang1364.15
PM7_Electron_Affinity_ev-0.573
PM7_Ionization_Energy_ev9.784
PM7_Energy_Gap_ev10.357
PM7_Global_Hardness_ev5.1785
PM7_Global_Softness_ev0.19310611180843873
PM7_Chemical_Potential_ev-4.6055
PM7_Electronigativity_ev4.6055
PM7_Back_Donation_Energy_ev-1.294625
PM7_Electrophilicity_ev2.0479511682919767
OPENEYE_Name(4~{S},5~{R})-4-[(~{E},6~{R})-6-[(2~{R},3~{S},3~{a}~{R},5~{a}~{R},7~{S},9~{a}~{R},9~{b}~{R})-7-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-[[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-2-hydroxy-3~{a},6,6,9~{a}-tetramethyl-1,2,3,4,5,5~{a},7,8,9,9~{b}-decahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-2-methyl-hept-2-enyl]-5-[(1~{R})-1-hydroxy-1-methyl-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl]-1,3-dioxolan-2-one
SMILESC1(=O)OC(C(O1)C(C)(COC2C(C(C(C(O2)CO)O)O)O)O)CC(=CCCC(C3C(CC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)(C)O)C
Canonical_SMILESOC[C@H]1O[C@@H](OC[C@]([C@@H]2OC(=O)O[C@H]2C/C(=C/CC[C@]([C@@H]2[C@H](O)C[C@H]3[C@@]2(C)CC[C@@H]2[C@]3(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)(O)C)/C)(O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C54H90O26/c1-22(16-26-44(80-49(68)77-26)54(8,70)21-73-46-40(66)37(63)34(60)27(18-55)75-46)10-9-13-53(7,69)43-24(56)17-30-51(5)15-12-31(50(3,4)29(51)11-14-52(30,43)6)78-48-42(79-47-41(67)36(62)32(58)23(2)74-47)38(64)35(61)28(76-48)20-72-45-39(65)33(59)25(57)19-71-45/h10,23-48,55-67,69-70H,9,11-21H2,1-8H3
InChI_3D1S/C54H90O26/c1-22(16-26-44(80-49(68)77-26)54(8,70)21-73-46-40(66)37(63)34(60)27(18-55)75-46)10-9-13-53(7,69)43-24(56)17-30-51(5)15-12-31(50(3,4)29(51)11-14-52(30,43)6)78-48-42(79-47-41(67)36(62)32(58)23(2)74-47)38(64)35(61)28(76-48)20-72-45-39(65)33(59)25(57)19-71-45/h10,23-48,55-67,69-70H,9,11-21H2,1-8H3/b22-10+/t23-,24+,25+,26-,27+,28+,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44+,45-,46+,47-,48-,51-,52+,53+,54+/m0/s1
AuxInfo1/0/N:39,40,43,44,41,42,45,46,47,2,4,5,51,6,7,48,8,49,9,50,52,3,27,14,15,30,28,29,10,11,13,20,16,21,22,17,18,19,23,25,24,26,12,31,32,34,33,35,1,38,36,37,53,54,74,62,63,68,64,69,70,65,66,67,71,73,72,55,75,76,58,79,80,59,60,61,56,77,78,57/E:(3,4)/rA:170cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;s4;s5;;;s4;s8;;s5;s8s12;s9;s15;;;;s17;s18;s19;s16;s17;s18;s19;s20;s21;s22;;s30;s23;s24;s25;s26;s7s10s11;s6s11s12;s10s13;s3;s27;s36;s37;s38;s38;;;s2;s3s30;s28;s29;s47;;s12s45s51;s31s46s52;d1;s1s30;s1s31;s9s32;s27s33;s28s34;s29s35;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s49;s53;s54;s13s35;s26s33;s32s50;s34s52;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;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;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;/rC:15.215,-1.9996,0;12.8467,2.005,0;12.8435,1.005,0;6.0459,4.708,0;6.0467,7.7152,0;6.9154,4.2043,0;6.9204,7.2176,0;8.7459,6.0244,0;-.8675,1.5027,0;6.0445,5.7081,0;7.7863,5.7161,0;8.7408,4.3933,0;5.1758,7.2124,0;9.3361,5.207,0;-.8675,.4975,0;;2.7319,11.1965,0;22.625,-1.0801,0;.8369,6.1393,0;1.7485,11.3778,0;22.5631,-.082,0;1.1743,5.198,0;.8675,.4975,0;3.072,10.2561,0;21.7949,-1.6377,0;1.479,6.906,0;1.0986,10.611,0;21.6618,.3631,0;2.1639,5.0215,0;15.2205,-.3778,0;16.1701,-.6916,0;.8675,1.5027,0;2.4221,9.4892,0;20.8936,-1.1926,0;2.4686,6.7295,0;6.9147,6.2121,0;7.783,4.7079,0;5.1788,6.2119,0;11.9758,.5078,0;-.4247,9.7495,0;8.43,7.0875,0;7.9651,2.9674,0;4.5781,4.5682,0;4.1938,6.3847,0;10.7563,4.3778,0;17.8048,-1.8706,0;11.9823,2.5078,0;13.7078,.5022,0;20.4573,1.6326,0;1.5589,3.3794,0;11.1179,3.0106,0;18.9047,-.9816,0;10.2535,3.5134,0;17.9103,-.8762,0;14.9025,-2.9495,0;14.63,-1.1865,0;16.1711,-1.6918,0;0,2.0104,0;1.4321,9.6628,0;20.8224,-.19,0;2.8161,5.7864,0;10.6402,6.374,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;4.4565,11.4935,0;23.3305,-2.6816,0;-.2866,7.481,0;2.3583,13.0182,0;24.3022,-.2768,0;-.5502,4.9008,0;2.5912,.7997,0;3.7118,9.4875,0;20.7607,-3.0494,0;19.769,2.358,0;9.7507,2.649,0;18.0158,.1183,0;3.453,6.9051,0;2.0792,8.5499,0;1.2132,2.441,0;19.8991,-1.0871,0;13.2805,2.2535,0;5.8746,4.2383,0;5.5534,4.7947,0;5.7245,8.0976,0;6.3666,8.0995,0;7.2372,3.8216,0;6.5939,3.8214,0;7.0905,7.6878,0;7.4127,7.1298,0;8.544,6.4819,0;9.1797,6.2731,0;-1.3597,1.4149,0;-1.0404,1.9719,0;6.045,6.2081,0;7.3537,5.4654,0;8.536,3.9372,0;5.0044,7.6821,0;9.7066,4.8713,0;-1.36,.5838,0;-.321,-.3833,0;2.7349,11.6965,0;23.1109,-.962,0;.4031,5.8906,0;1.3169,11.6304,0;22.7037,.3978,0;1.1729,4.698,0;1.0376,.0273,0;3.5058,10.5048,0;22.1411,-1.9984,0;1.046,7.156,0;.7798,10.9962,0;21.9584,.7655,0;2.5955,4.7689,0;15.4258,.0782,0;16.2755,-.2028,0;1.3597,1.4149,0;2.8544,9.2379,0;20.7543,-1.6728,0;2.4686,7.2295,0;12.2244,.074,0;11.7272,.9416,0;11.542,.2592,0;-.6708,10.1847,0;-.1785,9.3143,0;-.8599,9.5033,0;8.1799,7.5204,0;8.6801,6.6545,0;8.8629,7.3376,0;8.4624,3.0194,0;7.4678,2.9154,0;8.0172,2.4701,0;5.0477,4.3966,0;4.1085,4.7398,0;4.4065,4.0986,0;4.1074,5.8922,0;4.2802,6.8772,0;3.7013,6.4711,0;10.3241,4.6292,0;11.1885,4.1264,0;11.0077,4.81,0;17.3076,-1.8178,0;18.302,-1.9233,0;17.7521,-2.3678,0;11.7309,2.0756,0;12.2337,2.94,0;13.9593,.9344,0;13.4564,.07,0;20.82,1.9767,0;20.0946,1.2884,0;2.0281,3.2065,0;1.0898,3.5522,0;10.8665,2.5784,0;11.3693,3.4428,0;18.852,-1.4789,0;18.9575,-.4844,0;10.5377,6.8634,0;-1.9551,-1.2359,0;.9521,-1.8113,0;4.6294,11.9627,0;23.8276,-2.7358,0;-.7791,7.3947,0;2.0395,13.4034,0;24.5988,.1257,0;-.7231,4.4316,0;2.9122,.4164,0;4.2045,9.5723,0;20.9623,-3.507,0;19.9111,2.8374,0;9.9993,2.2152,0;18.4728,.3212,0;
DuplicatesCHEMBL5192728
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192728.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192728.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192728.sdf