CompChem-Database: details for selected entry

ChEBI184962_s0 (99648)

FormulaC48H76O20
MW973.12
InChIKeySDSUINASRZZKPO-QTEXIVNWNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms144
Number_Heavy_Atoms68
Number_Rings8
Number_Bonds151
Rotat_Bonds23
Unbranched_Chain2
Chiral_Centers24
ONatoms20
HB_Donor12
HB_Acceptor14
OpenEye_HB_Donors12
OpenEye_HB_Acceptors18
Lipinski_HB_Donors12
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP0.43
logP-0.7948
PSA332.28
MR235.166
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-876.7705
PM7_Total_Energy_ev-12827.969
PM7_Electronic_Energy_ev-175429.1181
PM7_Dipole_Debye3.83302
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.068
PM7_LUMO_Energy_ev0.861
PM7_COSMO_Area_square_ang797.89
PM7_COSMO_Volue_cubic_ang1137.42
PM7_Electron_Affinity_ev-0.861
PM7_Ionization_Energy_ev9.068
PM7_Energy_Gap_ev9.929
PM7_Global_Hardness_ev4.9645
PM7_Global_Softness_ev0.2014301540940679
PM7_Chemical_Potential_ev-4.1035
PM7_Electronigativity_ev4.1035
PM7_Back_Donation_Energy_ev-1.241125
PM7_Electrophilicity_ev1.6959122016315842
OPENEYE_Name(3~{R},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{R},12~{a}~{R},14~{a}~{S},14~{b}~{R})-4,6~{a},6~{b},11,11,14~{b}-hexamethyl-3-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-8~{a}-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxycarbonyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicene-4-carboxylic acid
SMILESC1=C2C3CC(CCC3(CCC2(C4(CCC5C(C(CCC5(C4C1)C)OC6C(C(C(C(O6)CO)O)O)O)(C(=O)O)C)C)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)(C)C
Canonical_SMILESOC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC(=O)[C@@]34CC[C@@]5(C(=CC[C@@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@H]([C@@]5(C)C(=O)O)O[C@H]5O[C@@H](CO)[C@@H]([C@@H]([C@@H]5O)O)O)[C@H]4CC(CC3)(C)C)C)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O
InChI1/C48H76O20/c1-43(2)13-15-48(42(62)68-40-37(59)34(56)31(53)25(66-40)20-63-38-35(57)32(54)29(51)23(18-49)64-38)16-14-45(4)21(22(48)17-43)7-8-26-44(3)11-10-28(47(6,41(60)61)27(44)9-12-46(26,45)5)67-39-36(58)33(55)30(52)24(19-50)65-39/h7,22-40,49-59H,8-20H2,1-6H3,(H,60,61)/f/h60H
InChI_3D1S/C48H76O20/c1-43(2)13-15-48(42(62)68-40-37(59)34(56)31(53)25(66-40)20-63-38-35(57)32(54)29(51)23(18-49)64-38)16-14-45(4)21(22(48)17-43)7-8-26-44(3)11-10-28(47(6,41(60)61)27(44)9-12-46(26,45)5)67-39-36(58)33(55)30(52)24(19-50)65-39/h7,22-40,49-59H,8-20H2,1-6H3,(H,60,61)/t22-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,44-,45-,46-,47+,48-/m1/s1
AuxInfo1/1/N:44,45,42,40,43,41,1,5,6,7,12,11,13,8,10,9,14,47,46,48,2,15,29,28,30,16,17,18,24,23,22,21,20,19,27,26,25,33,32,31,4,3,39,37,34,38,36,35,65,64,60,59,58,57,56,55,63,62,61,50,54,49,68,53,52,51,67,66/E:(1,2)(60,61)/F:44,45,42,40,43,41,1,5,6,7,12,11,13,8,10,9,14,47,46,48,2,15,29,28,30,16,17,18,24,23,22,21,20,19,27,26,25,33,32,31,4,3,39,37,34,38,36,35,65,64,60,59,58,57,56,55,63,62,61,54,50,49,68,53,52,51,67,66/E:(1,2)/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s8;;s6;s7;s10;;s2s14;s5;s6;s7;;;;s19;s20;s21;s19;s20;s21;s23;s24;s22;s25;s26;s27;s2s8;s3s9s10s15;s4s17s18;s12s16s17;s11s16s34;s13s14;s34;s36;s37;s38;s39;s39;s28;s29;s30;d3;d4;s30s31;s28s32;s29s33;s4;s19;s20;s21;s22;s23;s24;s25;s26;s27;s46;s47;s3s31;s18s32;s33s48;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;/rC:1.2334,7.5427,0;.8789,6.5969,0;.5734,3.2096,0;-3.5463,10.053,0;.5921,8.3252,0;-2.4093,7.8173,0;-1.3364,10.648,0;-.4844,5.4628,0;.1717,4.6769,0;1.8328,4.0635,0;-1.7617,7.0373,0;-.7033,9.8722,0;2.8399,4.2407,0;2.5361,5.9863,0;1.5301,5.8136,0;-.4137,8.1592,0;-2.0477,8.7703,0;-2.3324,10.486,0;;-2.5735,14.9492,0;-6.2943,.8339,0;-.8675,.4975,0;-3.5614,14.7941,0;-6.3031,1.8339,0;.8675,.4975,0;-1.9407,14.1748,0;-5.4268,.3365,0;-3.9202,13.8551,0;-5.4356,2.3417,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2995,13.2358,0;-4.5592,.8443,0;-.1223,6.4269,0;1.1784,4.8517,0;-2.685,9.5448,0;-1.0563,8.9365,0;-.7643,7.2077,0;3.1894,5.204,0;.2274,7.3637,0;-3.8227,8.2151,0;-1.4057,7.9996,0;-1.3754,5.5679,0;4.7048,4.3288,0;4.3159,6.5432,0;-5.0715,12.5371,0;-4.324,3.6932,0;-2.5903,1.1954,0;-.412,3.0398,0;-3.5368,11.053,0;0,2.0104,0;-3.2911,13.0712,0;-4.5592,1.8494,0;-4.417,9.5613,0;1.1236,-1.3417,0;-1.045,15.8014,0;-6.8848,-.8135,0;-1.4629,-1.1481,0;-3.5302,16.5438,0;-8.0241,1.5166,0;2.5912,.7997,0;-.4384,13.2772,0;-4.2953,-.9985,0;-5.7293,11.7839,0;-3.6887,4.4656,0;1.2132,2.441,0;-2.3115,12.2359,0;-3.5748,1.0198,0;1.7267,7.6243,0;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;-.9155,5.7161,0;-.8078,5.0814,0;-.2619,4.428,0;.3415,4.2066,0;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;1.0374,5.7283,0;-.2384,8.6274,0;-1.8725,9.2386,0;-2.8239,10.5781,0;-.321,-.3833,0;-2.7366,15.4218,0;-6.7873,.9174,0;-1.36,.5838,0;-4.0523,14.8892,0;-6.4774,2.3026,0;1.0376,.0273,0;-1.614,14.5533,0;-5.7467,-.0478,0;-4.3487,14.1128,0;-5.76,2.7221,0;-1.0404,1.9719,0;1.3597,1.4149,0;-1.8083,13.1421,0;-4.3864,.3751,0;.6958,7.1889,0;-.2411,7.5386,0;.4022,7.8322,0;-4.2026,8.5401,0;-3.4428,7.89,0;-4.1477,7.8352,0;-1.8742,8.1743,0;-.9372,7.8248,0;-1.5804,7.5311,0;-1.8439,5.7425,0;-.9069,5.3933,0;-1.55,5.0993,0;4.4548,3.8958,0;4.9549,4.7618,0;5.1378,4.0788,0;4.6985,6.2213,0;3.9333,6.865,0;4.6377,6.9258,0;-5.448,12.866,0;-4.6949,12.2082,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;-4.8476,9.8154,0;.9521,-1.8113,0;-1.0376,16.3014,0;-7.3767,-.9027,0;-1.9551,-1.2359,0;-3.9587,16.8015,0;-8.3485,1.897,0;2.9122,.4164,0;-.0017,13.5207,0;-4.464,-1.4692,0;-6.2199,11.8805,0;-3.8644,4.9337,0;
DuplicatesChEBI184962_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184962_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184962_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184962_s0.sdf