CompChem-Database: details for selected entry

ChEBI5577 (2368)

FormulaC43H66O14
MW806.99
InChIKeyVEFSVJGWJQPWFS-HMRFDABBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms123
Number_Heavy_Atoms57
Number_Rings6
Number_Bonds128
Rotat_Bonds17
Unbranched_Chain2
Chiral_Centers17
ONatoms14
HB_Donor7
HB_Acceptor10
OpenEye_HB_Donors7
OpenEye_HB_Acceptors11
Lipinski_HB_Donors7
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP3.4
logP3.0305
PSA229.74
MR207.106
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-639.68716
PM7_Total_Energy_ev-10308.10136
PM7_Electronic_Energy_ev-133060.35938
PM7_Dipole_Debye4.06271
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.48
PM7_LUMO_Energy_ev0.178
PM7_COSMO_Area_square_ang710.25
PM7_COSMO_Volue_cubic_ang987
PM7_Electron_Affinity_ev-0.178
PM7_Ionization_Energy_ev9.48
PM7_Energy_Gap_ev9.658
PM7_Global_Hardness_ev4.829
PM7_Global_Softness_ev0.2070822116380203
PM7_Chemical_Potential_ev-4.651
PM7_Electronigativity_ev4.651
PM7_Back_Donation_Energy_ev-1.20725
PM7_Electrophilicity_ev2.2397805963967694
OPENEYE_Name(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{R},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{S},8~{a}~{R},9~{R},10~{R},12~{a}~{S},14~{a}~{R},14~{b}~{R})-8~{a}-(acetoxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6~{a},6~{b},11,11,14~{b}-hexamethyl-10-[(~{E})-2-methylbut-2-enoyl]oxy-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILESC1=C2C3CC(C(C(C3(C(CC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C)O)COC(=O)C)O)OC(=O)C(=CC)C)(C)C
Canonical_SMILESC/C=C(/C(=O)O[C@H]1[C@H](O)[C@]2(COC(=O)C)[C@@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H]([C@@]3(C)CO)O[C@@H]3O[C@H](C(=O)O)[C@H]([C@@H]([C@H]3O)O)O)[C@@H]2CC1(C)C)C)C
InChI1/C43H66O14/c1-10-21(2)36(53)57-34-33(50)43(20-54-22(3)45)24(17-38(34,4)5)23-11-12-26-39(6)15-14-28(55-37-31(49)29(47)30(48)32(56-37)35(51)52)40(7,19-44)25(39)13-16-41(26,8)42(23,9)18-27(43)46/h10-11,24-34,37,44,46-50H,12-20H2,1-9H3,(H,51,52)/f/h51H
InChI_3D1S/C43H66O14/c1-10-21(2)36(53)57-34-33(50)43(20-54-22(3)45)24(17-38(34,4)5)23-11-12-26-39(6)15-14-28(55-37-31(49)29(47)30(48)32(56-37)35(51)52)40(7,19-44)25(39)13-16-41(26,8)42(23,9)18-27(43)46/h10-11,24-34,37,44,46-50H,12-20H2,1-9H3,(H,51,52)/b21-10+/t24-,25+,26+,27-,28-,29-,30-,31+,32-,33-,34-,37+,39-,40-,41+,42+,43-/m0/s1
AuxInfo1/1/N:33,34,35,39,40,37,41,38,36,3,1,8,9,10,12,11,13,14,43,42,4,7,2,15,18,17,20,19,22,21,23,16,24,25,6,5,26,31,28,32,29,27,30,54,46,49,51,50,52,53,45,48,44,56,57,47,55/E:(4,5)(51,52)/F:33,34,35,39,40,37,41,38,36,3,1,8,9,10,12,11,13,14,43,42,4,7,2,15,18,17,20,19,22,21,23,16,24,25,6,5,26,31,28,32,29,27,30,54,46,49,51,50,52,53,48,45,44,56,57,47,55/E:(4,5)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;;s1;;;s9;s10;;;s2s13;s6;s8;s9;s10;s14;s16;s21;s22;;s24;s23;s2s14;s12s17s18;s11s17s27;s15s20s24;s13s25;s18s19;s3;s4;s7;s27;s28;s29;s31;s31;s32;s30;s32;d5;d6;d7;s16s26;s6;s20;s21;s22;s23;s24;s43;s5s25;s7s42;s19s26;s1;s3;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;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s48;s49;s50;s51;s52;s53;s54;/rC:6.2377,5.5675,0;6.2535,6.5869,0;12.5666,7.3486,0;12.2401,8.2938,0;11.2583,8.4836,0;-1.2132,2.441,0;6.3321,11.3495,0;5.3535,5.0759,0;2.7226,6.631,0;2.7038,3.5677,0;3.6127,7.1367,0;3.59,4.0712,0;7.9907,6.5668,0;5.3895,8.1131,0;7.1328,7.0807,0;-.8675,1.5027,0;4.486,5.5932,0;2.7153,5.6092,0;1.8182,4.0831,0;6.2724,8.6114,0;-.8675,.4975,0;;.8675,.4975,0;8.0215,8.5751,0;8.8848,8.0605,0;.8675,1.5027,0;5.3796,7.1013,0;3.5992,5.0918,0;4.4969,6.6086,0;7.1458,8.086,0;8.8668,7.0516,0;1.8231,5.1057,0;13.5484,7.1587,0;12.8954,9.0491,0;6.3482,12.3493,0;6.2502,7.5934,0;3.6067,6.0918,0;5.3566,6.0977,0;9.4356,5.3966,0;9.8546,7.2076,0;1.4888,6.0481,0;7.1739,9.8357,0;.0978,4.813,0;10.9318,9.4288,0;-.5734,3.2096,0;5.4582,10.8635,0;0,2.0104,0;-2.1987,2.6108,0;5.1644,9.966,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;9.165,9.8998,0;-.8881,4.6457,0;10.6029,7.7283,0;7.19,10.8356,0;1.2132,2.441,0;6.6667,5.3107,0;12.2389,6.9709,0;5.0265,4.6977,0;5.6689,4.688,0;2.5548,7.102,0;2.2296,6.5476,0;2.3807,3.1862,0;3.023,3.1828,0;3.9388,7.5158,0;3.295,7.5228,0;3.7574,3.6001,0;4.0831,4.154,0;7.6629,6.1892,0;8.3053,6.1782,0;5.2231,8.5846,0;4.8963,8.0311,0;7.5694,7.3244,0;-1.3597,1.4149,0;4.4802,5.0932,0;2.7114,5.1092,0;1.3262,4.1721,0;6.5996,8.9895,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;7.7055,8.9626,0;9.0629,8.5277,0;1.3597,1.4149,0;13.4534,6.6678,0;13.6433,7.6496,0;14.0393,7.0638,0;12.5177,9.3768,0;13.2731,8.7215,0;13.2231,9.4268,0;5.8483,12.3574,0;6.8482,12.3413,0;6.3563,12.8493,0;6.0042,8.0287,0;6.4962,7.1581,0;6.6855,7.8394,0;3.1067,6.0956,0;4.1067,6.0881,0;3.6104,6.5918,0;5.1011,5.6679,0;5.612,6.5275,0;5.7864,5.8423,0;8.9627,5.2341,0;9.9085,5.5591,0;9.5981,4.9238,0;9.7766,7.7015,0;9.9326,6.7137,0;10.3485,7.2856,0;1.96,6.2153,0;1.0176,5.8809,0;1.3216,6.5193,0;6.674,9.8438,0;7.6739,9.8277,0;.1814,4.32,0;.0142,5.3059,0;-2.3716,3.08,0;4.6709,9.8853,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;9.0006,10.372,0;-1.207,5.0308,0;
DuplicatesChEBI5577
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5577.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5577.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5577.sdf