CompChem-Database: details for selected entry

ChEBI6713 (3002)

FormulaC48H76O21
MW989.12
InChIKeyHIZNXZVTIKIPSM-VAHOLREHNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms145
Number_Heavy_Atoms69
Number_Rings8
Number_Bonds152
Rotat_Bonds24
Unbranched_Chain2
Chiral_Centers25
ONatoms21
HB_Donor13
HB_Acceptor15
OpenEye_HB_Donors13
OpenEye_HB_Acceptors19
Lipinski_HB_Donors13
Lipinski_HB_Acceptors21
Lipinski_Violations3
XLogP30
XLogP-0.7
logP-1.2583
PSA352.51
MR236.737
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-945.97426
PM7_Total_Energy_ev-13124.09492
PM7_Electronic_Energy_ev-180326.05811
PM7_Dipole_Debye8.47251
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.31
PM7_LUMO_Energy_ev0.379
PM7_COSMO_Area_square_ang827.91
PM7_COSMO_Volue_cubic_ang1147.34
PM7_Electron_Affinity_ev-0.379
PM7_Ionization_Energy_ev9.31
PM7_Energy_Gap_ev9.689
PM7_Global_Hardness_ev4.8445
PM7_Global_Softness_ev0.20641965115078956
PM7_Chemical_Potential_ev-4.4655
PM7_Electronigativity_ev4.4655
PM7_Back_Donation_Energy_ev-1.211125
PM7_Electrophilicity_ev2.0580751625554754
OPENEYE_Name(2~{S},3~{R},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-hydroxy-4,6~{a},6~{b},11,11,14~{b}-hexamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicene-4,8~{a}-dicarboxylic acid
SMILESC1=C2C3CC(CCC3(CCC2(C4(CCC5C(C(C(CC5(C4C1)C)O)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)(C(=O)O)C)C)C)C(=O)O)(C)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)C(=O)O)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C48H76O21/c1-43(2)11-13-48(42(62)63)14-12-45(4)20(21(48)15-43)7-8-26-44(3)16-22(51)37(47(6,41(60)61)27(44)9-10-46(26,45)5)69-40-35(59)36(30(54)24(18-50)66-40)68-39-34(58)32(56)29(53)25(67-39)19-64-38-33(57)31(55)28(52)23(17-49)65-38/h7,21-40,49-59H,8-19H2,1-6H3,(H,60,61)(H,62,63)/f/h60,62H
InChI_3D1S/C48H76O21/c1-43(2)11-13-48(42(62)63)14-12-45(4)20(21(48)15-43)7-8-26-44(3)16-22(51)37(47(6,41(60)61)27(44)9-10-46(26,45)5)69-40-35(59)36(30(54)24(18-50)66-40)68-39-34(58)32(56)29(53)25(67-39)19-64-38-33(57)31(55)28(52)23(17-49)65-38/h7,21-40,49-59H,8-19H2,1-6H3,(H,60,61)(H,62,63)/t21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38+,39-,40-,44+,45+,46+,47-,48-/m0/s1
AuxInfo1/1/N:44,45,43,40,42,41,1,5,6,10,11,7,9,8,12,13,46,47,48,2,14,17,28,30,29,15,16,22,21,23,19,18,25,24,26,20,27,33,31,32,4,3,39,38,34,37,36,35,65,66,56,60,59,61,58,57,63,62,64,50,55,49,54,69,53,52,51,67,68/E:(1,2)(60,61)(62,63)/F:44,45,43,40,42,41,1,5,6,10,11,7,9,8,12,13,46,47,48,2,14,17,28,30,29,15,16,22,21,23,19,18,25,24,26,20,27,33,31,32,4,3,39,38,34,37,36,35,65,66,56,60,59,61,58,57,63,62,64,55,50,54,49,69,53,52,51,67,68/E:(1,2)/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s7;;s6;s9;;;s2s12;s5;s6;s13;;;;s18;s19;s20;s18;s19;s20;s17;s22;s21;s23;s24;s26;s25;s2s7;s3s8s9s14;s4s16s27;s10s15s34;s13s15s16;s11s12;s34;s36;s37;s38;s39;s39;s28;s30;s29;d3;d4;s29s31;s30s32;s28s33;s3;s4;s17;s18;s19;s21;s22;s23;s24;s25;s26;s46;s47;s20s31;s27s32;s33s48;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s66;/rC:9.7253,1.4705,0;10.6047,1.9674,0;13.9037,2.7942,0;6.5043,5.8032,0;8.8529,1.9827,0;8.8894,5.0265,0;11.5138,3.49,0;12.3919,2.9636,0;13.2554,1.4177,0;9.7603,4.5077,0;13.2364,.3953,0;11.4648,.4249,0;7.1237,3.0226,0;11.4795,1.4454,0;8.8609,3.0021,0;8.0039,4.5216,0;6.2591,3.5278,0;;-6.2943,.8339,0;1.8182,4.0831,0;-.8675,.4975,0;-6.3031,1.8339,0;1.8183,5.0832,0;.8675,.4975,0;-5.4268,.3365,0;2.6813,3.578,0;6.2648,4.5369,0;-5.4356,2.3417,0;-.8675,1.5027,0;2.6903,5.5832,0;.8675,1.5027,0;3.5533,4.0781,0;-4.5592,.8443,0;10.6175,2.9828,0;12.3752,1.9419,0;7.1399,5.0311,0;9.7465,3.496,0;7.9934,3.5164,0;12.339,-.0993,0;9.7461,2.4921,0;7.7898,5.7912,0;8.8877,4.0083,0;7.1318,4.024,0;13.4385,-1.4607,0;11.1906,-1.4198,0;-4.324,3.6932,0;3.8139,6.9248,0;-2.5903,1.1954,0;14.7622,2.2813,0;5.5179,5.6388,0;0,2.0104,0;3.5622,5.0832,0;-4.5592,1.8494,0;13.9186,3.7941,0;6.8552,6.7396,0;5.6518,1.8866,0;1.1236,-1.3417,0;-6.8848,-.8135,0;-1.4629,-1.1481,0;-8.0241,1.5166,0;.0946,4.7811,0;2.5912,.7997,0;-4.2953,-.9985,0;3.3211,2.8095,0;-3.6887,4.4656,0;4.4559,7.6915,0;1.2132,2.441,0;4.5393,4.2449,0;-3.5748,1.0198,0;9.7212,.9705,0;8.6784,1.5141,0;8.3612,2.0733,0;8.5711,5.4121,0;9.2149,5.406,0;11.1967,3.8766,0;11.8404,3.8685,0;12.5706,3.4306,0;12.8828,2.8688,0;13.4335,1.8849,0;13.7463,1.3226,0;9.9377,4.9752,0;10.2515,4.4142,0;13.7304,.4728,0;13.3982,-.0778,0;11.2864,-.0422,0;10.9738,.5191,0;7.4426,2.6375,0;6.8001,2.6415,0;11.4874,1.9453,0;8.4255,2.7563,0;7.5684,4.2759,0;5.7672,3.6173,0;-.321,-.3833,0;-6.7873,.9174,0;1.326,4.1709,0;-1.36,.5838,0;-6.4774,2.3026,0;1.6482,5.5534,0;1.0376,.0273,0;-5.7467,-.0478,0;2.3581,3.1966,0;6.0976,5.0081,0;-5.76,2.7221,0;-1.0404,1.9719,0;2.3693,5.9665,0;1.3597,1.4149,0;3.722,3.6074,0;-4.3864,.3751,0;9.9915,2.0564,0;9.5008,2.9278,0;9.3105,2.2468,0;7.4098,6.1161,0;8.1698,5.4662,0;8.1147,6.1712,0;8.6316,3.5789,0;9.1439,4.4377,0;8.4583,4.2644,0;6.878,3.5932,0;7.3856,4.4548,0;6.701,4.2778,0;13.8275,-1.1466,0;13.0495,-1.7749,0;13.7526,-1.8497,0;10.8133,-1.0917,0;11.5679,-1.7479,0;10.8625,-1.7971,0;-4.7101,4.0109,0;-3.9378,3.3756,0;3.4305,7.2459,0;4.1972,6.6038,0;-2.5025,.7032,0;-2.6781,1.6877,0;14.3553,4.0376,0;6.5374,7.1257,0;5.1589,1.8024,0;.9521,-1.8113,0;-7.3767,-.9027,0;-1.9551,-1.2359,0;-8.3485,1.897,0;-.2264,5.1644,0;2.9122,.4164,0;-4.464,-1.4692,0;3.1482,2.3403,0;-3.8644,4.9337,0;4.2845,8.1612,0;
DuplicatesChEBI6713
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6713.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6713.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6713.sdf