CompChem-Database: details for selected entry

ChEBI189882_s0 (103995)

FormulaC52H80O20
MW1025.19
InChIKeyLRIKDQQTBDULPI-ODKGHGOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms152
Number_Heavy_Atoms72
Number_Rings7
Number_Bonds158
Rotat_Bonds24
Unbranched_Chain2
Chiral_Centers23
ONatoms20
HB_Donor9
HB_Acceptor13
OpenEye_HB_Donors9
OpenEye_HB_Acceptors16
Lipinski_HB_Donors9
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP2.7
logP1.6715
PSA314.96
MR254.033
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-877.40947
PM7_Total_Energy_ev-13373.27667
PM7_Electronic_Energy_ev-195440.00583
PM7_Dipole_Debye3.38145
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.306
PM7_LUMO_Energy_ev-0.17
PM7_COSMO_Area_square_ang839.49
PM7_COSMO_Volue_cubic_ang1225.53
PM7_Electron_Affinity_ev0.17
PM7_Ionization_Energy_ev9.306
PM7_Energy_Gap_ev9.136
PM7_Global_Hardness_ev4.568
PM7_Global_Softness_ev0.21891418563922943
PM7_Chemical_Potential_ev-4.738
PM7_Electronigativity_ev4.738
PM7_Back_Donation_Energy_ev-1.142
PM7_Electrophilicity_ev2.4571633099824868
OPENEYE_Name(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[[(3~{R},4~{S},4~{a}~{S},6~{a}~{S},6~{b}~{R},7~{S},8~{S},8~{a}~{R},9~{R},10~{S},12~{a}~{R},14~{a}~{R},14~{b}~{S})-7,8-dihydroxy-8~{a}-(hydroxymethyl)-4-methoxycarbonyl-4,6~{a},6~{b},11,11,14~{b}-hexamethyl-9-[(2~{R})-2-methylbutanoyl]oxy-10-[(~{Z})-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]-3,5-dihydroxy-4-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILESC1=C2C3CC(C(C(C3(C(C(C2(C4(CCC5C(C(CCC5(C4C1)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)(C(=O)OC)C)C)C)O)O)CO)OC(=O)C(C)CC)OC(=O)C(=CC)C)(C)C
Canonical_SMILESCC[C@H](C(=O)O[C@H]1[C@@H](OC(=O)/C(=CC)/C)C(C)(C)C[C@H]2[C@@]1(CO)[C@H](O)[C@@H](O)[C@]1(C2=CC[C@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@H]([C@@]1(C)C(=O)OC)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)O)C)C
InChI1/C52H80O20/c1-12-23(3)42(63)71-39-40(72-43(64)24(4)13-2)52(22-53)26(20-47(39,5)6)25-14-15-28-48(7)18-17-30(50(9,46(65)66-11)29(48)16-19-49(28,8)51(25,10)37(59)38(52)60)68-45-34(58)35(33(57)36(70-45)41(61)62)69-44-32(56)31(55)27(54)21-67-44/h12,14,24,26-40,44-45,53-60H,13,15-22H2,1-11H3,(H,61,62)/f/h61H
InChI_3D1S/C52H80O20/c1-12-23(3)42(63)71-39-40(72-43(64)24(4)13-2)52(22-53)26(20-47(39,5)6)25-14-15-28-48(7)18-17-30(50(9,46(65)66-11)29(48)16-19-49(28,8)51(25,10)37(59)38(52)60)68-45-34(58)35(33(57)36(70-45)41(61)62)69-44-32(56)31(55)27(54)21-67-44/h12,14,24,26-40,44-45,53-60H,13,15-22H2,1-11H3,(H,61,62)/b23-12-/t24-,26-,27+,28-,29+,30-,31+,32+,33-,34+,35+,36-,37-,38-,39-,40+,44-,45+,48+,49+,50+,51-,52+/m1/s1
AuxInfo1/1/N:39,47,40,48,45,46,43,44,42,41,49,3,51,1,9,10,11,13,12,14,15,50,4,52,2,16,21,18,19,20,23,25,22,26,24,17,27,28,30,29,6,5,8,31,32,7,38,35,36,34,33,37,67,60,62,63,61,64,65,66,54,59,53,56,55,69,57,71,72,58,68,70/E:(5,6)(61,62)/F:39,47,40,48,45,46,43,44,42,41,49,3,51,1,9,10,11,13,12,14,15,50,4,52,2,16,21,18,19,20,23,25,22,26,24,17,27,28,30,29,6,5,8,31,32,7,38,35,36,34,33,37,67,60,62,63,61,64,65,66,59,54,53,56,55,69,57,71,72,58,68,70/E:(5,6)/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;;;s1;;;s10;s11;;;s2s14;s6;s9;s10;s11;s15;s17;s21;s22;s23;s24;;s27;;s29;s25;s26;s2s27;s7s19s20;s13s18s19;s12s18s33;s16s28s29;s14s30;s3;s4;s33;s34;s35;s36;s38;s38;;;;s37;s47;s8s48s51;d5;d6;d7;d8;s15s31;s17s32;s6;s21;s22;s23;s25;s26;s27;s28;s50;s5s30;s7s49;s8s29;s20s32;s24s31;s1;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;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;s47;s48;s48;s48;s49;s49;s49;s50;s50;s51;s51;s52;s59;s60;s61;s62;s63;s64;s65;s66;s67;/rC:10.4079,2.299,0;10.4122,1.2795,0;16.4067,2.1508,0;16.0696,1.2094,0;15.0857,1.0306,0;3.0731,5.6461,0;5.3952,1.168,0;13.7869,-1.3165,0;9.5294,2.8005,0;6.8811,1.2753,0;6.8969,4.3386,0;7.7655,.7596,0;7.7773,3.8251,0;12.1496,1.28,0;-.8675,1.5027,0;11.2859,.7758,0;2.431,4.8794,0;8.656,2.2931,0;6.8853,2.2971,0;6.0055,3.8331,0;-.8675,.4975,0;1.559,4.3794,0;;1.5589,3.3794,0;.8675,.4975,0;2.422,2.8743,0;9.5311,-.2369,0;10.4083,-.7451,0;12.1577,-.7285,0;13.0268,-.2237,0;.8675,1.5027,0;3.294,3.3743,0;9.5327,.775,0;5.9989,2.8106,0;7.775,2.8044,0;8.6556,1.2776,0;11.2876,-.2295,0;13.0202,.7854,0;17.3906,2.3296,0;16.7163,.4467,0;10.3976,.2731,0;5.0149,2.989,0;9.2925,3.676,0;9.5209,1.7788,0;13.6076,2.4338,0;14.0061,.6183,0;12.9032,-3.3705,0;15.1961,-1.4359,0;4.0649,.0589,0;11.296,-1.9795,0;13.6675,-2.7257,0;14.4318,-2.0808,0;14.4389,1.7933,0;4.058,5.4734,0;6.0356,.4,0;14.1264,-.3759,0;0,2.0104,0;3.303,4.3794,0;2.7301,6.5855,0;-1.4629,-1.1481,0;-.1647,4.0773,0;1.1236,-1.3417,0;1.8525,.6702,0;3.0618,2.1057,0;8.9301,-1.8804,0;11.0541,-1.5086,0;11.3008,-2.9795,0;14.7486,.0891,0;4.4098,.9975,0;12.8026,-1.4928,0;4.28,3.5412,0;1.2132,2.441,0;10.8398,2.551,0;16.0833,2.5322,0;9.2066,3.1824,0;9.8492,3.1849,0;6.708,.8062,0;6.389,1.3642,0;6.578,4.7237,0;7.2204,4.7198,0;8.0872,.3768,0;7.4434,.3771,0;7.95,4.2943,0;8.2694,3.7368,0;11.8261,1.6613,0;12.4686,1.6651,0;-1.3597,1.4149,0;-1.0404,1.9719,0;11.7198,.5272,0;2.11,5.2628,0;8.2227,2.0437,0;6.887,2.7971,0;5.8379,4.3042,0;-1.36,.5838,0;1.3889,4.8496,0;-.321,-.3833,0;1.0667,3.4672,0;1.0376,.0273,0;2.0988,2.4928,0;9.0389,-.1493,0;10.0874,-1.1285,0;11.8374,-1.1124,0;13.1996,-.6929,0;1.3597,1.4149,0;3.4627,2.9036,0;17.48,1.8377,0;17.3012,2.8216,0;17.8825,2.419,0;16.335,.1233,0;17.0977,.7701,0;17.0397,.0654,0;10.6485,.7056,0;10.1467,-.1594,0;10.8301,.0222,0;4.9257,2.497,0;5.1041,3.481,0;4.523,3.0782,0;9.0435,4.1096,0;9.5416,3.2424,0;9.7261,3.925,0;9.2703,2.2115,0;9.7715,1.3461,0;9.9536,2.0294,0;13.1366,2.6017,0;14.0786,2.266,0;13.7754,2.9048,0;14.0897,1.1112,0;13.9226,.1253,0;14.4991,.5347,0;13.2256,-3.7527,0;12.5807,-2.9884,0;12.521,-3.693,0;15.5185,-1.8181,0;14.8736,-1.0538,0;15.5782,-1.1135,0;3.5956,.2314,0;4.5342,-.1136,0;3.8924,-.4104,0;11.796,-1.9771,0;10.796,-1.9819,0;13.345,-2.3435,0;13.9899,-3.1078,0;14.7542,-2.4629,0;3.0511,6.9688,0;-1.9551,-1.2359,0;-.4857,4.4607,0;.9521,-1.8113,0;2.1735,.2869,0;2.8889,1.6366,0;8.4376,-1.9665,0;10.885,-1.9791,0;11.735,-3.2274,0;
DuplicatesChEBI189882_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189882_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189882_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189882_s0.sdf