CompChem-Database: details for selected entry

ChEBI185894_s0 (100477)

FormulaC47H74O18
MW927.09
InChIKeyLEMZAMJTVJRKGV-IWCQHFETNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms139
Number_Heavy_Atoms65
Number_Rings8
Number_Bonds146
Rotat_Bonds20
Unbranched_Chain2
Chiral_Centers22
ONatoms18
HB_Donor10
HB_Acceptor12
OpenEye_HB_Donors10
OpenEye_HB_Acceptors16
Lipinski_HB_Donors10
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP2.78
logP1.4376
PSA291.82
MR228.445
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-801.52771
PM7_Total_Energy_ev-12087.61446
PM7_Electronic_Energy_ev-178839.51893
PM7_Dipole_Debye5.65659
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.16
PM7_LUMO_Energy_ev0.466
PM7_COSMO_Area_square_ang723.53
PM7_COSMO_Volue_cubic_ang1127.01
PM7_Electron_Affinity_ev-0.466
PM7_Ionization_Energy_ev9.16
PM7_Energy_Gap_ev9.626
PM7_Global_Hardness_ev4.813
PM7_Global_Softness_ev0.2077706212341575
PM7_Chemical_Potential_ev-4.347
PM7_Electronigativity_ev4.347
PM7_Back_Donation_Energy_ev-1.20325
PM7_Electrophilicity_ev1.9630593185123624
OPENEYE_Name(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[[(3~{R},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{R},12~{a}~{R},14~{a}~{S},14~{b}~{R})-8~{a}-carboxy-4,4,6~{a},6~{b},11,11,14~{b}-heptamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-3-[(2~{S},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4-hydroxy-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILESC1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)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@H]([C@@H]([C@@H]2O)O[C@@H]2O[C@H]([C@@H]([C@@H]2O)O)CO)C(=O)O)O[C@@H]2CC[C@]3([C@H](C2(C)C)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)O
InChI1/C47H74O18/c1-42(2)14-16-47(41(58)59)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-35(64-39-32(54)30(52)28(50)23(19-48)60-39)33(55)34(36(65-40)37(56)57)63-38-31(53)29(51)24(20-49)61-38/h8,22-36,38-40,48-55H,9-20H2,1-7H3,(H,56,57)(H,58,59)/f/h56,58H
InChI_3D1S/C47H74O18/c1-42(2)14-16-47(41(58)59)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-35(64-39-32(54)30(52)28(50)23(19-48)60-39)33(55)34(36(65-40)37(56)57)63-38-31(53)29(51)24(20-49)61-38/h8,22-36,38-40,48-55H,9-20H2,1-7H3,(H,56,57)(H,58,59)/t22-,23+,24+,25+,26+,27-,28+,29+,30+,31+,32+,33+,34-,35+,36-,38+,39-,40+,44+,45-,46-,47-/m1/s1
AuxInfo1/1/N:42,43,44,45,40,39,41,1,5,6,7,12,11,13,8,10,9,14,46,47,2,15,28,29,18,17,19,23,24,22,26,25,21,20,27,16,3,31,30,32,4,37,38,35,33,36,34,61,62,57,58,56,60,59,55,48,53,49,54,51,52,63,64,65,50/E:(1,2)(3,4)(56,57)(58,59)/F:42,43,44,45,40,39,41,1,5,6,7,12,11,13,8,10,9,14,46,47,2,15,28,29,18,17,19,23,24,22,26,25,21,20,27,16,3,31,30,32,4,37,38,35,33,36,34,61,62,57,58,56,60,59,55,53,48,54,49,51,52,63,64,65,50/E:(1,2)(3,4)/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s8;;s6;s7;s10;;s2s14;s3;s5;s6;s7;s16;s20;;s22;;s22;s24;s21;s23;s24;s25;s26;s27;s2s8;s4s9s10s15;s12s17s18;s11s17s33;s13s14;s18s19;s33;s35;s36;s37;s37;s38;s38;s28;s29;d3;d4;s16s32;s28s30;s29s31;s3;s4;s21;s22;s23;s24;s25;s26;s46;s47;s19s32;s20s31;s27s30;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;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:-.8171,7.3458,0;-.1667,8.1185,0;-1.852,1.3271,0;1.254,11.2086,0;-.4745,6.3939,0;2.5239,5.8687,0;.5661,3.5598,0;1.4974,8.7314,0;1.1419,9.6915,0;-.2184,10.8251,0;2.1745,6.8204,0;.2289,4.5027,0;-1.2268,10.9949,0;-1.5243,9.2482,0;-.5185,9.0745,0;-.8675,1.5027,0;.5289,6.2139,0;1.8645,5.0915,0;1.5589,3.3794,0;-.8675,.4975,0;;4.5726,.8481,0;4.5784,-.1519,0;-2.9276,-3.2572,0;3.7065,1.3481,0;-1.9419,-3.0804,0;.8675,.4975,0;3.7094,-.6571,0;-3.3974,-2.3745,0;2.8375,.8429,0;-1.8031,-2.0885,0;.8675,1.5027,0;.8337,7.9439,0;.1346,9.8634,0;.8745,5.2664,0;1.1775,6.9933,0;-1.8783,10.204,0;2.206,4.1484,0;.1908,7.178,0;1.2146,4.3261,0;1.5228,6.0548,0;-3.0138,11.5356,0;-3.3879,9.3187,0;2.8477,3.3814,0;3.7229,5.0211,0;2.5938,-2.0054,0;-4.5282,-1.0389,0;-2.4963,2.0919,0;.9081,12.1469,0;0,2.0104,0;2.8345,-.1622,0;-2.7071,-1.6504,0;-2.1921,.3868,0;2.2395,11.039,0;1.1236,-1.3417,0;5.1678,2.4938,0;6.3003,.1604,0;-2.4417,-4.9384,0;3.0622,2.1128,0;-.1928,-3.139,0;1.9563,-2.7759,0;-5.1744,-.2757,0;1.2132,2.441,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.3093,7.4339,0;-.9672,6.3087,0;-.4761,5.8939,0;2.8442,5.4849,0;2.9569,6.1188,0;.0732,3.4757,0;.5634,3.0598,0;1.8189,8.3485,0;1.9296,8.9827,0;1.6338,9.781,0;1.1391,10.1915,0;.2736,10.9141,0;-.2215,11.3251,0;2.6667,6.9086,0;2.1731,7.3204,0;-.0908,4.8871,0;-.2053,4.2548,0;-1.0596,11.4661,0;-1.6619,11.2411,0;-2.0162,9.159,0;-1.5222,8.7482,0;-.0257,8.9902,0;-1.0404,1.9719,0;.2071,5.8313,0;1.5427,4.7088,0;1.9913,3.1282,0;-1.36,.5838,0;-.321,-.3833,0;5.0653,.7632,0;4.7513,-.6211,0;-3.391,-3.4451,0;4.0275,1.7314,0;-1.9059,-3.5791,0;1.0376,.0273,0;4.0327,-1.0385,0;-3.8112,-2.6551,0;2.666,1.3126,0;-1.3178,-2.2088,0;1.3597,1.4149,0;-.1922,7.4994,0;.5738,6.8565,0;-.1306,6.795,0;.7445,4.156,0;1.3847,3.8559,0;1.6848,4.4962,0;1.0535,5.8822,0;1.992,6.2274,0;1.6954,5.5856,0;-2.6333,11.86,0;-3.3943,11.2112,0;-3.3382,11.916,0;-3.6408,9.75,0;-3.1349,8.8874,0;-3.8192,9.0657,0;2.4642,3.0606,0;3.2312,3.7023,0;3.1685,2.998,0;3.9722,4.5877,0;4.1563,5.2704,0;3.4735,5.4545,0;2.979,-2.3241,0;2.2086,-1.6866,0;-4.9098,-1.362,0;-4.1466,-.7159,0;-2.6844,.299,0;2.5593,11.4234,0;.9521,-1.8113,0;5.66,2.5816,0;6.6236,-.221,0;-2.7882,-5.2988,0;2.5699,2.025,0;.0425,-3.5802,0;2.1306,-3.2445,0;-5.6664,-.3647,0;
DuplicatesChEBI185894_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185894_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185894_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185894_s0.sdf