CompChem-Database: details for selected entry

ChEBI9996_s0 (4584)

FormulaC59H96O27
MW1237.39
InChIKeyCIWGZAMPYZZVBR-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms182
Number_Heavy_Atoms86
Number_Rings10
Number_Bonds191
Rotat_Bonds29
Unbranched_Chain2
Chiral_Centers35
ONatoms27
HB_Donor16
HB_Acceptor17
OpenEye_HB_Donors16
OpenEye_HB_Acceptors26
Lipinski_HB_Donors16
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP-0.91
logP-3.5752
PSA433.05
MR292.192
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1188.89302
PM7_Total_Energy_ev-16515.58044
PM7_Electronic_Energy_ev-279692.92521
PM7_Dipole_Debye2.56839
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.968
PM7_LUMO_Energy_ev0.45
PM7_COSMO_Area_square_ang941.76
PM7_COSMO_Volue_cubic_ang1453.03
PM7_Electron_Affinity_ev-0.45
PM7_Ionization_Energy_ev8.968
PM7_Energy_Gap_ev9.418
PM7_Global_Hardness_ev4.709
PM7_Global_Softness_ev0.21235931195582927
PM7_Chemical_Potential_ev-4.259
PM7_Electronigativity_ev4.259
PM7_Back_Donation_Energy_ev-1.17725
PM7_Electrophilicity_ev1.9260013803355278
OPENEYE_Name[(2~{S},3~{R},4~{S},5~{R},6~{R})-3-[(2~{S},3~{R},4~{S},5~{R},6~{S})-5-[(2~{S},3~{R},4~{S},5~{R})-3,5-dihydroxy-4-[(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-6-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl] (4~{a}~{R},5~{R},6~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{R},10~{R},11~{S},12~{a}~{S},14~{b}~{R})-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6~{a},6~{b},9,12~{a}-hexamethyl-10-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylate
SMILESC1=C2C3CC(CCC3(C(CC2(C4(CCC5C(C4C1)(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C)O)C(=O)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)C)OC9C(C(C(CO9)O)OC1C(C(C(C(O1)C)O)O)O)O)O)O)(C)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C59H96O27/c1-22-33(65)36(68)40(72)49(78-22)83-45-28(63)20-77-48(43(45)75)82-44-24(3)80-50(42(74)39(44)71)84-46-38(70)34(66)23(2)79-52(46)86-53(76)59-15-14-54(4,5)16-26(59)25-10-11-31-55(6)17-27(62)47(85-51-41(73)37(69)35(67)29(19-60)81-51)56(7,21-61)30(55)12-13-57(31,8)58(25,9)18-32(59)64/h10,22-24,26-52,60-75H,11-21H2,1-9H3
InChI_3D1S/C59H96O27/c1-22-33(65)36(68)40(72)49(78-22)83-45-28(63)20-77-48(43(45)75)82-44-24(3)80-50(42(74)39(44)71)84-46-38(70)34(66)23(2)79-52(46)86-53(76)59-15-14-54(4,5)16-26(59)25-10-11-31-55(6)17-27(62)47(85-51-41(73)37(69)35(67)29(19-60)81-51)56(7,21-61)30(55)12-13-57(31,8)58(25,9)18-32(59)64/h10,22-24,26-52,60-75H,11-21H2,1-9H3/t22-,23+,24-,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,49-,50-,51-,52-,55+,56-,57+,58+,59+/m0/s1
AuxInfo1/0/N:49,50,51,55,56,54,57,53,52,1,4,5,7,8,6,9,11,10,58,12,59,34,35,37,2,13,17,18,36,15,14,16,24,26,25,19,20,21,22,28,29,30,31,27,23,32,33,38,39,41,40,42,3,47,46,48,45,43,44,80,81,67,68,66,73,75,74,69,70,71,72,76,77,78,79,60,61,62,63,65,64,84,83,85,86,82/E:(4,5)/rA:182cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s5;s6;;;;;s2s9;s4;s5;s10;s11;s12;;;;;s18;s19;s20;s21;s22;s19;s20;s22;s23;s21;s17;s24;s26;s25;s27;s31;s28;s29;s30;s32;s2s10;s3s6s13s16;s7s14s43;s11s14s15;s8s9;s15s33;s34;s35;s37;s43;s45;s46;s47;s47;s48;s36;s48;d3;s12s38;s34s39;s35s42;s36s40;s37s41;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;s28;s29;s30;s31;s58;s59;s3s42;s23s39;s27s38;s32s41;s33s40;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;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;s38;s39;s40;s41;s42;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s54;s54;s55;s55;s55;s56;s56;s56;s57;s57;s57;s58;s58;s59;s59;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;/rC:10.6246,2.477,0;9.9897,3.2625,0;7.2263,5.2451,0;11.6243,2.6322,0;12.7103,5.476,0;7.3227,3.7267,0;11.7095,5.314,0;6.9642,2.769,0;8.6224,2.1447,0;9.7046,5.0128,0;13.6148,2.963,0;-.8675,1.5027,0;8.9842,3.099,0;11.9918,3.5831,0;13.3478,4.6807,0;8.6944,4.8464,0;14.6046,3.1147,0;-.8675,.4975,0;2.6377,-3.6084,0;18.9383,1.9971,0;4.2774,7.9492,0;2.4235,2.8768,0;;1.7746,-4.1135,0;19.3062,2.927,0;5.1464,8.444,0;1.5589,3.3794,0;2.6376,-2.6083,0;17.9499,1.845,0;3.2939,3.3692,0;.8675,.4975,0;4.2656,6.9492,0;14.9706,4.055,0;.9026,-3.6135,0;6.0124,7.9338,0;18.6793,3.7128,0;1.5648,4.3846,0;.8675,1.5027,0;1.7656,-2.1083,0;17.323,2.6308,0;3.2998,4.3744,0;5.1317,6.4389,0;10.3514,4.2114,0;8.334,3.8903,0;11.3501,4.3682,0;12.9878,3.7421,0;7.6167,1.9789,0;14.3387,4.8366,0;-.8229,-3.3215,0;6.9964,7.7553,0;.9695,6.0302,0;10.9811,3.4346,0;12.3371,4.5285,0;13.9757,3.8972,0;6.0934,1.1175,0;8.1987,.3285,0;15.87,5.6837,0;18.1282,5.3737,0;13.7705,6.4918,0;7.5803,6.1804,0;0,2.0104,0;.8937,-2.6083,0;6.0095,6.9286,0;17.6845,3.5687,0;2.4353,4.8872,0;8.7143,6.5963,0;14.5654,1.3651,0;-1.4629,-1.1481,0;4.3605,-3.301,0;18.8967,.2476,0;2.5511,7.6622,0;3.5392,1.5286,0;2.906,-5.4485,0;20.7978,2.0119,0;4.0308,9.7923,0;3.2329,-.9627,0;17.0722,1.3657,0;5.0193,3.6613,0;1.8525,.6702,0;17.8132,6.3229,0;13.4459,7.4376,0;6.2394,5.0841,0;1.1236,-1.3417,0;1.2132,2.441,0;3.651,5.3107,0;16.4676,3.1487,0;10.4445,2.0105,0;11.6141,2.1323,0;12.1148,2.5355,0;13.1481,5.7174,0;12.5472,5.9486,0;7.3289,4.2266,0;6.8313,3.8188,0;11.7165,5.814,0;11.2184,5.4078,0;6.5334,3.0228,0;6.6396,2.3887,0;8.6164,1.6447,0;9.1136,2.0516,0;10.1417,5.2556,0;9.5401,5.485,0;13.1766,2.7222,0;13.7755,2.4895,0;-1.3597,1.4149,0;-1.0404,1.9719,0;9.1608,3.5668,0;12.3063,3.1943,0;13.6623,4.292,0;8.203,4.9389,0;15.0949,3.0169,0;-1.36,.5838,0;2.8106,-4.0775,0;19.4283,1.8976,0;4.1101,8.4203,0;2.1002,2.4954,0;-.321,-.3833,0;1.4547,-4.4978,0;19.6373,3.3016,0;5.4708,8.8245,0;1.067,3.4686,0;3.1301,-2.6947,0;18.1101,1.3714,0;3.4612,2.898,0;1.0376,.0273,0;3.7742,7.0413,0;15.2994,4.4317,0;.7339,-4.0841,0;6.1867,8.4024,0;19.1188,3.9511,0;1.0721,4.2997,0;1.3597,1.4149,0;2.0866,-1.725,0;16.993,2.2552,0;3.7915,4.2837,0;4.8062,6.0594,0;-.9063,-3.8145,0;-.7395,-2.8285,0;-1.3159,-3.238,0;7.0856,8.2473,0;6.9071,7.2633,0;7.4884,7.666,0;.4993,5.8601,0;.7994,6.5004,0;1.4397,6.2003,0;10.5927,3.1197,0;11.3695,3.7494,0;11.2959,3.0461,0;12.4173,4.035,0;12.2569,5.0221,0;12.8307,4.6087,0;14.0532,3.4032,0;13.8981,4.3911,0;14.4696,3.9747,0;5.8473,1.5527,0;6.3395,.6823,0;5.6582,.8714,0;7.7271,.1623,0;8.6702,.4948,0;8.3649,-.143,0;16.112,5.2462,0;15.628,6.1212,0;16.3075,5.9257,0;18.6027,5.5312,0;17.6536,5.2163,0;14.2434,6.6541,0;13.2976,6.3295,0;9.1501,6.8414,0;14.9927,1.1055,0;-1.9551,-1.2359,0;4.6827,-3.6834,0;19.3236,-.0126,0;2.2334,8.0483,0;3.365,1.0599,0;2.7373,-5.9192,0;21.2374,2.2502,0;4.205,10.261,0;3.7251,-.8749,0;17.0603,.8659,0;5.1936,4.13,0;2.1735,.2869,0;18.1455,6.6965,0;13.7742,7.8147,0;
DuplicatesChEBI9996_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9996_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9996_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9996_s0.sdf