CompChem-Database: details for selected entry

ChEBI181830_s0 (97230)

FormulaC47H76O17
MW913.11
InChIKeyNOKUIKNJHIHLGT-DWJIEDQXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms140
Number_Heavy_Atoms64
Number_Rings8
Number_Bonds147
Rotat_Bonds18
Unbranched_Chain2
Chiral_Centers23
ONatoms17
HB_Donor10
HB_Acceptor11
OpenEye_HB_Donors10
OpenEye_HB_Acceptors16
Lipinski_HB_Donors10
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP3.07
logP1.3437
PSA274.75
MR227.835
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-765.23298
PM7_Total_Energy_ev-11819.55538
PM7_Electronic_Energy_ev-165673.99965
PM7_Dipole_Debye5.15127
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.968
PM7_LUMO_Energy_ev0.137
PM7_COSMO_Area_square_ang751.77
PM7_COSMO_Volue_cubic_ang1091.63
PM7_Electron_Affinity_ev-0.137
PM7_Ionization_Energy_ev8.968
PM7_Energy_Gap_ev9.105
PM7_Global_Hardness_ev4.5525
PM7_Global_Softness_ev0.21965952773201539
PM7_Chemical_Potential_ev-4.4155
PM7_Electronigativity_ev4.4155
PM7_Back_Donation_Energy_ev-1.138125
PM7_Electrophilicity_ev2.141311394838001
OPENEYE_Name(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{R},12~{a}~{S},14~{a}~{R},14~{b}~{S})-9-hydroxy-14~{b}-(hydroxymethyl)-4,4,6~{a},6~{b},8~{a},11,11-heptamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-5-[(2~{S},3~{R},4~{S},5~{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-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-carboxylic acid
SMILESC1=C2C3CC(CC(C3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)CO)C)C)C)O)(C)C
Canonical_SMILESOC[C@]12CC[C@@H](C([C@H]1CC[C@]1([C@H]2CC=C2[C@]1(C)CC[C@@]1([C@H]2CC(C)(C)C[C@H]1O)C)C)(C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O
InChI1/C47H76O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-14-47(20-48)25(43(28,4)5)11-13-46(8)26(47)10-9-22-23-17-42(2,3)18-27(50)44(23,6)15-16-45(22,46)7/h9,21,23-37,39-41,48-56H,10-20H2,1-8H3,(H,57,58)/f/h57H
InChI_3D1S/C47H76O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-14-47(20-48)25(43(28,4)5)11-13-46(8)26(47)10-9-22-23-17-42(2,3)18-27(50)44(23,6)15-16-45(22,46)7/h9,21,23-37,39-41,48-56H,10-20H2,1-8H3,(H,57,58)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34+,35-,36+,37+,39-,40-,41+,44+,45-,46-,47+/m0/s1
AuxInfo1/1/N:39,43,44,45,46,41,40,42,1,4,5,6,8,9,10,7,11,12,13,47,29,2,14,20,17,16,19,18,25,22,24,21,23,26,15,27,28,3,30,31,32,37,38,34,33,36,35,61,54,53,59,56,58,55,57,60,48,52,49,51,62,50,63,64/E:(2,3)(4,5)(57,58)/F:39,43,44,45,46,41,40,42,1,4,5,6,8,9,10,7,11,12,13,47,29,2,14,20,17,16,19,18,25,22,24,21,23,26,15,27,28,3,30,31,32,37,38,34,33,36,35,61,54,53,59,56,58,55,57,60,52,48,49,51,62,50,63,64/E:(2,3)(4,5)/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s6;s7;;;;s2s11;s3;s4;s5;s6;s12;s13;s15;s20;s21;;s24;s24;s22;s23;s25;s26;s27;s28;s2s7;s10s14s19;s9s16s17;s8s16s33;s11s12;s17s18;s29;s33;s34;s36;s37;s37;s38;s38;s35;d3;s13s31;s15s32;s29s30;s3;s19;s20;s21;s22;s23;s24;s25;s26;s47;s18s32;s27s30;s28s31;s1;s4;s4;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;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;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;/rC:-5.6175,6.1297,0;-6.4939,5.6276,0;1.4893,6.9062,0;-4.742,5.6227,0;-4.7604,2.5787,0;-2.1391,4.093,0;-7.3939,4.0996,0;-5.6345,3.0923,0;-3.0067,4.593,0;-8.2751,4.6208,0;-7.3632,7.165,0;-9.1349,7.184,0;-.8675,1.5027,0;-7.3717,6.1444,0;.8795,5.2659,0;-4.744,4.6032,0;-3.878,3.0888,0;-2.1388,3.0839,0;-9.1478,6.1615,0;-.8675,.4975,0;1.8686,5.0865,0;;2.2033,4.1442,0;5.3113,.9776,0;5.3172,-.0224,0;4.4452,1.4776,0;.8675,.4975,0;1.5589,3.3794,0;4.4481,-.5276,0;3.5762,.9724,0;.8675,1.5027,0;.5699,3.5588,0;-6.5007,4.6121,0;-8.2646,5.6425,0;-3.8734,4.0941,0;-5.6267,4.1041,0;-8.2404,7.6839,0;-3.011,2.5844,0;3.8106,-1.298,0;-5.6322,5.108,0;-8.255,6.6425,0;-4.7648,3.5969,0;-9.348,9.0388,0;-7.0999,9.0112,0;-2.3708,1.8162,0;-4.1404,1.2477,0;-3.8674,5.8441,0;.8518,7.6767,0;0,2.0104,0;.2251,4.503,0;3.5732,-.0327,0;2.4753,7.0731,0;-10.8678,6.4843,0;-1.4629,-1.1481,0;3.594,5.3786,0;1.1236,-1.3417,0;2.843,3.3756,0;5.9065,2.6233,0;7.0391,.2899,0;3.8009,2.2424,0;-3.864,6.8441,0;-.4151,3.3861,0;2.5912,.7997,0;1.2132,2.441,0;-5.6163,6.6297,0;-4.5703,6.0923,0;-4.2498,5.535,0;-4.4399,2.195,0;-5.0837,2.1973,0;-1.9684,4.5629,0;-1.6467,4.0064,0;-7.0745,3.7149,0;-7.7183,3.7191,0;-5.8091,2.6238,0;-6.1262,3.1829,0;-3.3279,4.9762,0;-2.6853,4.9761,0;-8.451,4.1527,0;-8.7666,4.7127,0;-7.1875,7.6331,0;-6.8716,7.0737,0;-9.6284,7.1036,0;-9.2995,7.6561,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-7.3767,5.6444,0;.4487,5.5197,0;-4.7476,4.1033,0;-3.444,3.3371,0;-1.9689,2.6136,0;-9.3232,5.6933,0;-1.36,.5838,0;1.8715,5.5865,0;-.321,-.3833,0;2.6377,4.3916,0;5.804,.8927,0;5.49,-.4915,0;4.7662,1.8609,0;1.0376,.0273,0;1.9912,3.1281,0;4.7714,-.909,0;3.4047,1.4421,0;1.3597,1.4149,0;.5684,3.0588,0;4.1959,-1.6168,0;3.4254,-.9793,0;3.4919,-1.6833,0;-5.8802,5.5422,0;-5.3843,4.6738,0;-5.198,5.3559,0;-7.755,6.6377,0;-8.7549,6.6473,0;-8.2502,7.1425,0;-4.5112,4.0278,0;-5.0184,3.166,0;-4.3339,3.3433,0;-9.7351,8.7224,0;-8.9608,9.3553,0;-9.6644,9.426,0;-7.4791,9.3371,0;-6.7207,8.6854,0;-6.774,9.3905,0;-1.9867,2.1362,0;-2.755,1.4961,0;-2.0508,1.432,0;-3.7584,.925,0;-4.5223,1.5704,0;-4.4631,.8657,0;-3.3674,5.8424,0;-4.3674,5.8458,0;2.6495,7.5418,0;-11.1933,6.1049,0;-1.9551,-1.2359,0;3.7682,5.8473,0;.9521,-1.8113,0;3.3358,3.4605,0;6.3988,2.7111,0;7.3623,-.0915,0;3.971,2.7125,0;-3.4301,7.0926,0;
DuplicatesChEBI181830_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181830_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181830_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181830_s0.sdf