CompChem-Database: details for selected entry

ChEBI182152_s0 (97394)

FormulaC53H86O21
MW1059.25
InChIKeyJDICAJDVZQOPIE-CUZRLNRENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms160
Number_Heavy_Atoms74
Number_Rings9
Number_Bonds168
Rotat_Bonds22
Unbranched_Chain2
Chiral_Centers29
ONatoms21
HB_Donor12
HB_Acceptor13
OpenEye_HB_Donors12
OpenEye_HB_Acceptors20
Lipinski_HB_Donors12
Lipinski_HB_Acceptors21
Lipinski_Violations3
XLogP30
XLogP2.5
logP0.1955
PSA333.67
MR259.057
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-946.15447
PM7_Total_Energy_ev-13872.85625
PM7_Electronic_Energy_ev-214364.9106
PM7_Dipole_Debye4.20885
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.049
PM7_LUMO_Energy_ev0.296
PM7_COSMO_Area_square_ang860.87
PM7_COSMO_Volue_cubic_ang1275.28
PM7_Electron_Affinity_ev-0.296
PM7_Ionization_Energy_ev9.049
PM7_Energy_Gap_ev9.345
PM7_Global_Hardness_ev4.6725
PM7_Global_Softness_ev0.21401819154628143
PM7_Chemical_Potential_ev-4.3765
PM7_Electronigativity_ev4.3765
PM7_Back_Donation_Energy_ev-1.168125
PM7_Electrophilicity_ev2.0496257089352596
OPENEYE_Name(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[[(3~{R},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{R},9~{S},12~{a}~{R},14~{a}~{S},14~{b}~{R})-4-(hydroxymethyl)-4,6~{a},6~{b},8~{a},11,11,14~{b}-heptamethyl-9-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-5-[(2~{R},3~{S},4~{S},5~{S})-4,5-dihydroxy-3-[(2~{R},3~{S},4~{S},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)CO)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)C)C)C)C)OC9C(C(C(C(O9)C)O)O)O)(C)C
Canonical_SMILESOC[C@@]1(C)[C@@H](CC[C@]2([C@H]1CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(C[C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)(C)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/C53H86O21/c1-22-31(56)34(59)38(63)44(68-22)71-30-19-48(3,4)18-25-24-10-11-28-50(6)14-13-29(51(7,21-54)27(50)12-15-53(28,9)52(24,8)17-16-49(25,30)5)70-47-42(37(62)36(61)40(72-47)43(65)66)74-46-41(33(58)26(55)20-67-46)73-45-39(64)35(60)32(57)23(2)69-45/h10,22-23,25-42,44-47,54-64H,11-21H2,1-9H3,(H,65,66)/f/h65H
InChI_3D1S/C53H86O21/c1-22-31(56)34(59)38(63)44(68-22)71-30-19-48(3,4)18-25-24-10-11-28-50(6)14-13-29(51(7,21-54)27(50)12-15-53(28,9)52(24,8)17-16-49(25,30)5)70-47-42(37(62)36(61)40(72-47)43(65)66)74-46-41(33(58)26(55)20-67-46)73-45-39(64)35(60)32(57)23(2)69-45/h10,22-23,25-42,44-47,54-64H,11-21H2,1-9H3,(H,65,66)/t22-,23-,25+,26-,27+,28-,29+,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40+,41-,42-,44+,45+,46+,47-,49+,50-,51+,52+,53+/m0/s1
AuxInfo1/1/N:44,45,50,51,47,48,52,46,49,1,4,5,6,9,8,10,7,11,12,13,53,32,33,2,14,20,17,16,18,19,26,27,22,24,25,21,23,28,29,15,30,31,3,34,35,36,37,42,39,40,43,38,41,70,60,66,67,62,64,65,61,63,68,69,54,59,55,57,58,71,72,56,73,74/E:(3,4)(65,66)/F:44,45,50,51,47,48,52,46,49,1,4,5,6,9,8,10,7,11,12,13,53,32,33,2,14,20,17,16,18,19,26,27,22,24,25,21,23,28,29,15,30,31,3,34,35,36,37,42,39,40,43,38,41,70,60,66,67,62,64,65,61,63,68,69,59,54,55,57,58,71,72,56,73,74/E:(3,4)/rA:160cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s6;s7;;;;s2s11;s3;s4;s5;s6;s12;s13;s15;s20;s21;;;s24;s25;s24;s25;s22;s23;s26;s27;s28;s29;s30;s31;s2s7;s10s14s19;s9s16s17;s8s16s38;s11s12;s17s18;s32;s33;s38;s39;s40;s41;s42;s42;s43;s43;d3;s13s36;s15s37;s32s34;s33s35;s3;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s53;s18s37;s19s34;s30s35;s31s36;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;s33;s34;s35;s36;s37;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;/rC:-4.6194,6.9629,0;-5.4959,6.4609,0;1.7486,7.61,0;-3.744,6.456,0;-3.7624,3.412,0;-1.1411,4.9262,0;-6.3959,4.9329,0;-4.6364,3.9256,0;-2.0087,5.4263,0;-7.2771,5.4541,0;-6.3651,7.9983,0;-8.1369,8.0173,0;-.8675,1.5027,0;-6.3737,6.9777,0;1.1388,5.9697,0;-3.746,5.4365,0;-2.88,3.9221,0;-1.1408,3.9171,0;-8.1498,6.9948,0;-.8675,.4975,0;2.1279,5.7903,0;;2.4626,4.8479,0;-12.4789,8.1069,0;5.3113,.9776,0;-12.133,9.0452,0;5.3172,-.0224,0;-11.8437,7.3345,0;4.4452,1.4776,0;.8675,.4975,0;1.8182,4.0831,0;-11.1418,9.2128,0;4.4481,-.5276,0;-10.8526,7.502,0;3.5762,.9724,0;.8675,1.5027,0;.8292,4.2625,0;-5.5026,5.4454,0;-7.2665,6.4758,0;-2.8754,4.9274,0;-4.6287,4.9374,0;-7.2424,8.5172,0;-2.013,3.4177,0;-11.732,10.8603,0;3.8106,-1.298,0;-4.6342,5.9413,0;-7.257,7.4758,0;-2.0108,4.4249,0;-3.7668,4.4302,0;-8.3499,9.8721,0;-6.1019,9.8445,0;-1.3728,2.6495,0;-3.1424,2.0809,0;1.1111,8.3804,0;0,2.0104,0;.4844,5.2067,0;-10.4966,8.442,0;3.5732,-.0327,0;2.7346,7.7769,0;-1.4629,-1.1481,0;3.8533,6.0824,0;1.1236,-1.3417,0;3.1023,4.0793,0;-13.6145,6.7754,0;5.9065,2.6233,0;-13.8548,9.3579,0;7.0391,.2899,0;-11.2584,5.6853,0;3.8009,2.2424,0;-3.7877,1.3171,0;-.1558,4.0898,0;-9.8698,7.3176,0;2.5912,.7997,0;1.2132,2.441,0;-4.6183,7.4629,0;-3.5723,6.9256,0;-3.2517,6.3683,0;-3.4419,3.0282,0;-4.0857,3.0305,0;-.9704,5.3962,0;-.6487,4.8396,0;-6.0765,4.5482,0;-6.7203,4.5524,0;-4.8111,3.4571,0;-5.1282,4.0162,0;-2.3298,5.8095,0;-1.6873,5.8093,0;-7.453,4.986,0;-7.7686,5.546,0;-6.1895,8.4664,0;-5.8736,7.907,0;-8.6304,7.9369,0;-8.3015,8.4894,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-6.3787,6.4777,0;.708,6.2235,0;-3.312,5.6849,0;-2.446,4.1704,0;-.9708,3.4469,0;-8.3252,6.5266,0;-1.36,.5838,0;2.1308,6.2903,0;-.321,-.3833,0;2.897,5.0954,0;-12.9104,8.3595,0;5.804,.8927,0;-12.1299,9.5452,0;5.49,-.4915,0;-12.279,7.0884,0;4.7662,1.8609,0;1.0376,.0273,0;2.2505,3.8319,0;-10.708,9.4614,0;4.7714,-.909,0;-10.8571,7.0021,0;3.4047,1.4421,0;1.3597,1.4149,0;.8277,3.7625,0;-11.2613,11.0289,0;-12.2027,10.6916,0;-11.9006,11.331,0;4.1959,-1.6168,0;3.4254,-.9793,0;3.4919,-1.6833,0;-4.8821,6.3755,0;-4.3863,5.5071,0;-4.2,6.1892,0;-6.757,7.471,0;-7.7569,7.4806,0;-7.2522,7.9757,0;-2.2621,3.9926,0;-1.7596,4.8571,0;-1.5786,4.1736,0;-3.5132,4.8611,0;-4.0204,3.9993,0;-3.3359,4.1766,0;-8.7371,9.5557,0;-7.9628,10.1886,0;-8.6664,10.2592,0;-6.4811,10.1704,0;-5.7226,9.5187,0;-5.776,10.2237,0;-.9887,2.9695,0;-1.757,2.3294,0;-1.0528,2.2653,0;-2.7604,1.7583,0;-3.5243,2.4036,0;2.9088,8.2455,0;-1.9551,-1.2359,0;4.0275,6.551,0;.9521,-1.8113,0;3.5951,4.1642,0;-14.1062,6.8661,0;6.3988,2.7111,0;-14.0234,9.8286,0;7.3623,-.0915,0;-11.5828,5.3048,0;3.971,2.7125,0;-3.6183,.8467,0;
DuplicatesChEBI182152_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182152_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182152_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182152_s0.sdf