CompChem-Database: details for selected entry

ChEBI192240_s0 (105891)

FormulaC56H82O20
MW1075.25
InChIKeyFHXCKSCAVVICTO-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms158
Number_Heavy_Atoms76
Number_Rings9
Number_Bonds166
Rotat_Bonds24
Unbranched_Chain2
Chiral_Centers23
ONatoms20
HB_Donor11
HB_Acceptor13
OpenEye_HB_Donors11
OpenEye_HB_Acceptors17
Lipinski_HB_Donors11
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP4.05
logP1.3692
PSA321.28
MR269.698
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-844.9005
PM7_Total_Energy_ev-13891.18786
PM7_Electronic_Energy_ev-199498.83876
PM7_Dipole_Debye1.75726
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.005
PM7_LUMO_Energy_ev-0.622
PM7_COSMO_Area_square_ang908.33
PM7_COSMO_Volue_cubic_ang1280.3
PM7_Electron_Affinity_ev0.622
PM7_Ionization_Energy_ev9.005
PM7_Energy_Gap_ev8.383
PM7_Global_Hardness_ev4.1915
PM7_Global_Softness_ev0.23857807467493738
PM7_Chemical_Potential_ev-4.8135
PM7_Electronigativity_ev4.8135
PM7_Back_Donation_Energy_ev-1.047875
PM7_Electrophilicity_ev2.7639010199212692
OPENEYE_Name[(2~{R},3~{S},4~{S},5~{S})-5-hydroxy-4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[(~{E})-3-[4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]prop-2-enoyl]oxy-tetrahydropyran-2-yl] (4~{a}~{R},5~{S},6~{a}~{S},6~{a}~{R},6~{b}~{S},8~{a}~{S},10~{R},12~{a}~{S},14~{b}~{R})-5,10-dihydroxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylate
SMILESc1cc(ccc1C=CC(=O)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)O)C)(C)C)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O
Canonical_SMILESOC[C@@H]1O[C@H](O[C@H]2[C@@H](O)CO[C@@H]([C@H]2OC(=O)/C=C/c2ccc(cc2)O[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)OC(=O)[C@@]23CCC(C[C@@H]3C3=CC[C@@H]4[C@]([C@]3(C[C@@H]2O)C)(C)CC[C@H]2[C@@]4(C)CC[C@H](C2(C)C)O)(C)C)[C@H]([C@H]([C@H]1O)O)O
InChI1/C56H82O20/c1-51(2)20-21-56(30(22-51)29-13-14-35-53(5)18-17-36(60)52(3,4)34(53)16-19-54(35,6)55(29,7)23-37(56)61)50(69)76-49-46(45(31(59)26-70-49)75-48-44(68)42(66)40(64)33(25-58)73-48)74-38(62)15-10-27-8-11-28(12-9-27)71-47-43(67)41(65)39(63)32(24-57)72-47/h8-13,15,30-37,39-49,57-61,63-68H,14,16-26H2,1-7H3
InChI_3D1S/C56H82O20/c1-51(2)20-21-56(30(22-51)29-13-14-35-53(5)18-17-36(60)52(3,4)34(53)16-19-54(35,6)55(29,7)23-37(56)61)50(69)76-49-46(45(31(59)26-70-49)75-48-44(68)42(66)40(64)33(25-58)73-48)74-38(62)15-10-27-8-11-28(12-9-27)71-47-43(67)41(65)39(63)32(24-57)72-47/h8-13,15,30-37,39-49,57-61,63-68H,14,16-26H2,1-7H3/b15-10+/t30-,31+,32+,33+,34-,35+,36-,37+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,53-,54+,55+,56-/m1/s1
AuxInfo1/0/N:51,52,53,54,49,50,48,1,2,9,3,4,7,13,10,14,15,18,17,19,16,20,21,55,56,22,5,6,8,23,28,37,38,25,24,26,27,11,32,33,29,30,34,35,31,36,39,40,41,12,46,47,44,45,42,43,71,72,64,62,63,57,67,68,65,66,69,70,58,59,73,60,61,74,76,75/E:(1,2)(3,4)(8,9)(11,12)/rA:158cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;w9;s10;;s7;;;;s14;s15;s16;;;;s8s20;s13;s14;s15;s21;s22;;;s28;s29;s30;s29;s30;s31;s32;s33;s34;s35;s36;s8s21;s12s16s23s27;s18s24s25;s17s24s42;s19s20;s25s26;s42;s44;s45;s46;s46;s47;s47;s37;s38;d11;d12;s22s41;s37s39;s38s40;s26;s27;s28;s29;s30;s32;s33;s34;s35;s55;s56;s6s39;s11s36;s12s41;s31s40;s1;s2;s3;s4;s7;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s54;s54;s55;s55;s56;s56;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;/rC:6.186,.5493,0;5.8863,2.2582,0;7.1761,.7228,0;6.8764,2.4318,0;5.5461,1.3178,0;7.5263,1.665,0;1.2334,7.5427,0;.8789,6.5969,0;4.5612,1.1451,0;4.2182,.2057,0;3.2333,.0331,0;.5734,3.2096,0;.5921,8.3252,0;-2.4093,7.8173,0;-1.3364,10.648,0;1.8328,4.0635,0;-1.7617,7.0373,0;-.7033,9.8722,0;2.8399,4.2407,0;2.5361,5.9863,0;-.4844,5.4628,0;-.8675,1.5027,0;1.5301,5.8136,0;-.4137,8.1592,0;-2.0477,8.7703,0;-2.3324,10.486,0;.1717,4.6769,0;-.8675,.4975,0;10.477,-.0509,0;3.1192,-4.1834,0;;11.1258,.7102,0;2.2561,-4.6885,0;9.4925,.1248,0;3.1192,-3.1833,0;.8675,.4975,0;10.7866,1.6564,0;1.3841,-4.1885,0;9.1533,1.071,0;2.2472,-2.6833,0;.8675,1.5027,0;-.1223,6.4269,0;1.1784,4.8517,0;-1.0563,8.9365,0;-.7643,7.2077,0;3.1894,5.204,0;-2.685,9.5448,0;.2274,7.3637,0;-1.6913,9.709,0;-1.4036,7.9767,0;4.7048,4.3288,0;4.3159,6.5432,0;-4.1922,10.4342,0;-3.8227,8.2151,0;10.8021,3.4064,0;-.3413,-3.8965,0;2.8903,-.9063,0;-.412,3.0398,0;0,2.0104,0;9.7987,1.8417,0;1.3752,-3.1833,0;-2.3115,12.2359,0;-1.346,3.8057,0;-1.4629,-1.1481,0;9.872,-1.6929,0;4.842,-3.876,0;12.2415,-.6381,0;3.3876,-6.0235,0;8.507,-.045,0;3.4593,-2.243,0;10.8109,4.4063,0;-1.3273,-3.7296,0;8.5113,1.8377,0;2.5912,.7997,0;1.2132,2.441,0;1.1236,-1.3417,0;6.0138,.0798,0;5.5648,2.6411,0;7.496,.3386,0;7.0465,2.902,0;1.7267,7.6243,0;4.2401,1.5284,0;4.5393,-.1776,0;1.028,8.5702,0;.4264,8.7969,0;-2.8396,8.0719,0;-2.7337,7.4368,0;-.9001,10.8921,0;-1.5011,11.1201,0;1.3989,3.815,0;2.0029,3.5933,0;-2.196,6.7895,0;-1.5932,6.5665,0;-.2734,9.6169,0;-.377,10.251,0;2.8399,3.7407,0;3.3323,4.1542,0;2.9698,6.235,0;2.3668,6.4568,0;-.9155,5.7161,0;-.8078,5.0814,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0374,5.7283,0;-.2384,8.6274,0;-1.8725,9.2386,0;-2.8239,10.5781,0;.3415,4.2066,0;-1.36,.5838,0;10.9085,-.3034,0;3.2921,-4.6525,0;-.321,-.3833,0;11.5602,.9576,0;1.9363,-5.0728,0;9.491,-.3752,0;3.6117,-3.2697,0;1.0376,.0273,0;11.2796,1.7399,0;1.2154,-4.6591,0;8.7196,.8223,0;2.5682,-2.3,0;1.3597,1.4149,0;.6958,7.1889,0;-.2411,7.5386,0;.4022,7.8322,0;-1.3051,10.0265,0;-2.0776,9.3914,0;-2.0089,10.0952,0;-1.0191,8.2963,0;-1.7881,7.6571,0;-1.7232,8.3612,0;4.4548,3.8958,0;4.9549,4.7618,0;5.1378,4.0788,0;4.6985,6.2213,0;4.6377,6.9258,0;3.9333,6.865,0;-4.4463,10.0036,0;-3.9381,10.8648,0;-4.6228,10.6883,0;-4.2026,8.5401,0;-3.4428,7.89,0;-4.1477,7.8352,0;11.302,3.4019,0;10.3021,3.4108,0;-.4248,-4.3895,0;-.2579,-3.4035,0;-2.7415,12.491,0;-1.7784,4.0568,0;-1.9551,-1.2359,0;10.1919,-2.0772,0;5.1642,-4.2584,0;12.7344,-.5546,0;3.2189,-6.4942,0;8.3342,-.5142,0;3.9515,-2.1552,0;11.2461,4.6525,0;-1.6461,-4.1148,0;
DuplicatesChEBI192240_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192240_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192240_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192240_s0.sdf