CompChem-Database: details for selected entry

ChEBI7036 (3221)

FormulaC51H82O21
MW1031.2
InChIKeyZMEIKTTXONUYNX-UVBBRJRVNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms154
Number_Heavy_Atoms72
Number_Rings9
Number_Bonds162
Rotat_Bonds22
Unbranched_Chain2
Chiral_Centers26
ONatoms21
HB_Donor12
HB_Acceptor13
OpenEye_HB_Donors12
OpenEye_HB_Acceptors20
Lipinski_HB_Donors12
Lipinski_HB_Acceptors21
Lipinski_Violations3
XLogP30
XLogP1.46
logP-0.5815
PSA333.67
MR249.443
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-936.98861
PM7_Total_Energy_ev-13573.19863
PM7_Electronic_Energy_ev-194598.19884
PM7_Dipole_Debye3.98754
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.09
PM7_LUMO_Energy_ev0.843
PM7_COSMO_Area_square_ang858.15
PM7_COSMO_Volue_cubic_ang1219.87
PM7_Electron_Affinity_ev-0.843
PM7_Ionization_Energy_ev9.09
PM7_Energy_Gap_ev9.933
PM7_Global_Hardness_ev4.9665
PM7_Global_Softness_ev0.20134903855834088
PM7_Chemical_Potential_ev-4.1235
PM7_Electronigativity_ev4.1235
PM7_Back_Donation_Energy_ev-1.241625
PM7_Electrophilicity_ev1.7117942464512232
OPENEYE_Name(4~{a}~{R},5~{R},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-[(2~{S},3~{R},4~{S},5~{S})-3-[(2~{S},3~{R},4~{S},5~{S})-3-[(2~{S},3~{R},4~{S},5~{S})-3,5-dihydroxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid
SMILESC1=C2C3CC(CCC3(C(CC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)C)O)C(=O)O)(C)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O)O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C51H82O21/c1-46(2)14-15-51(45(63)64)23(16-46)22-8-9-29-48(5)12-11-31(47(3,4)28(48)10-13-49(29,6)50(22,7)17-30(51)56)69-43-39(32(57)24(53)19-66-43)72-44-40(33(58)25(54)20-67-44)71-41-37(62)38(26(55)21-65-41)70-42-36(61)35(60)34(59)27(18-52)68-42/h8,23-44,52-62H,9-21H2,1-7H3,(H,63,64)/f/h63H
InChI_3D1S/C51H82O21/c1-46(2)14-15-51(45(63)64)23(16-46)22-8-9-29-48(5)12-11-31(47(3,4)28(48)10-13-49(29,6)50(22,7)17-30(51)56)69-43-39(32(57)24(53)19-66-43)72-44-40(33(58)25(54)20-67-44)71-41-37(62)38(26(55)21-65-41)70-42-36(61)35(60)34(59)27(18-52)68-42/h8,23-44,52-62H,9-21H2,1-7H3,(H,63,64)/t23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,35-,36+,37+,38-,39+,40+,41-,42-,43-,44-,48-,49+,50+,51+/m0/s1
AuxInfo1/1/N:47,48,49,50,45,46,44,1,4,5,6,9,8,10,7,11,12,51,15,14,13,2,16,23,22,21,33,18,17,20,19,25,24,28,26,29,30,27,32,31,34,35,37,36,3,42,43,40,41,38,39,68,61,60,59,58,63,62,65,64,66,67,52,57,53,55,54,56,69,70,71,72/E:(1,2)(3,4)(63,64)/F:47,48,49,50,45,46,44,1,4,5,6,9,8,10,7,11,12,51,15,14,13,2,16,23,22,21,33,18,17,20,19,25,24,28,26,29,30,27,32,31,34,35,37,36,3,42,43,40,41,38,39,68,61,60,59,58,63,62,65,64,66,67,57,52,53,55,54,56,69,70,71,72/E:(1,2)(3,4)/rA:154cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s6;s7;;;;;;s2s11;s4;s5;s6;s12;s13;s14;s15;s22;s23;;s21;s26;s26;s27;s24;s25;s28;s30;s29;s31;s32;s2s12;s3s7s16s20;s9s17s18;s8s17s38;s10s11;s18s19;s38;s40;s41;s42;s42;s43;s43;s33;d3;s13s34;s14s36;s15s37;s33s35;s3;s20;s21;s22;s23;s24;s25;s26;s28;s29;s30;s51;s19s37;s27s35;s31s34;s32s36;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;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;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;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;/rC:-9.1398,1.2671,0;-9.4866,.3184,0;-11.4604,-2.4513,0;-8.1436,1.4434,0;-6.1964,-.8964,0;-5.1674,1.9506,0;-11.8602,-.9832,0;-7.1958,-1.0667,0;-6.1531,1.774,0;-12.5091,-.193,0;-11.1419,.934,0;-9.1904,-1.43,0;-.8675,1.5027,0;1.1388,5.9697,0;-3.6146,4.7926,0;-10.4909,.148,0;-7.4883,.6625,0;-5.8502,.0623,0;-4.517,1.1791,0;-10.2001,-1.5993,0;-.8675,.4975,0;2.1279,5.7903,0;-2.7427,5.2927,0;2.4626,4.8479,0;-1.8795,4.7877,0;2.6377,-3.6084,0;;1.7746,-4.1135,0;2.6376,-2.6083,0;.8675,.4975,0;1.8182,4.0831,0;-1.8795,3.7876,0;.9026,-3.6135,0;.8675,1.5027,0;1.7656,-2.1083,0;.8292,4.2625,0;-2.7515,3.2876,0;-8.8375,-.4625,0;-10.8503,-.8111,0;-6.4945,.8341,0;-7.8417,-.2879,0;-12.1471,.7657,0;-4.8622,.2352,0;-8.4928,.4762,0;-5.5095,1.0068,0;-6.8559,-.1205,0;-13.8672,1.0882,0;-12.1301,2.5156,0;-3.1392,-.0712,0;-4.8646,-1.5148,0;-.8229,-3.3215,0;-10.823,-3.2218,0;0,2.0104,0;.4844,5.2067,0;-3.6235,3.7875,0;.8937,-2.6083,0;-12.4464,-2.618,0;-9.6154,-3.2487,0;-1.4629,-1.1481,0;3.8533,6.0824,0;-1.6113,6.6278,0;3.5821,3.5029,0;-.8951,4.6121,0;4.3605,-3.301,0;2.906,-5.4485,0;3.2329,-.9627,0;2.5912,.7997,0;-1.8089,-3.1546,0;-3.3935,2.5208,0;1.1236,-1.3417,0;1.2132,2.441,0;-.1558,4.0898,0;-9.4611,1.6502,0;-8.3149,1.9132,0;-7.7107,1.6935,0;-5.704,-.9833,0;-6.1979,-1.3964,0;-5.3397,2.42,0;-4.735,2.2017,0;-11.6926,-1.4543,0;-12.2954,-1.2293,0;-7.0274,-1.5376,0;-7.6302,-1.3143,0;-6.6456,1.8602,0;-6.1541,2.274,0;-12.8347,-.5724,0;-12.9392,.062,0;-11.3092,1.4052,0;-10.7071,1.1809,0;-8.6982,-1.5185,0;-9.1933,-1.93,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.313,6.4383,0;.708,6.2235,0;-3.7834,5.2633,0;-4.1076,4.7092,0;-10.1725,-.2376,0;-7.3165,1.132,0;-5.6783,.5318,0;-4.0841,.929,0;-10.6352,-1.8456,0;-1.36,.5838,0;2.1308,6.2903,0;-3.0626,5.677,0;2.897,5.0954,0;-1.7067,5.2568,0;2.8106,-4.0775,0;-.321,-.3833,0;1.4547,-4.4978,0;3.1301,-2.6947,0;1.0376,.0273,0;2.2505,3.8319,0;-1.7094,3.3174,0;.7339,-4.0841,0;1.3597,1.4149,0;2.0866,-1.725,0;.8277,3.7625,0;-2.4305,2.9042,0;-8.0234,.3039,0;-8.9622,.6485,0;-8.3205,.9456,0;-5.5959,1.4993,0;-5.4231,.5143,0;-5.017,1.0932,0;-6.9396,.3724,0;-6.7721,-.6135,0;-6.3629,-.0368,0;-13.9593,.5968,0;-13.775,1.5797,0;-14.3586,1.1804,0;-12.6301,2.5205,0;-11.6302,2.5107,0;-12.1253,3.0156,0;-3.0517,.4211,0;-3.2268,-.5635,0;-2.647,-.1587,0;-4.3646,-1.5155,0;-4.8653,-2.0148,0;-5.3646,-1.5141,0;-.9063,-3.8145,0;-.7395,-2.8285,0;-12.6207,-3.0867,0;-9.1238,-3.3397,0;-1.9551,-1.2359,0;4.0275,6.551,0;-1.7801,7.0985,0;4.0749,3.5878,0;-.5729,4.9945,0;4.6827,-3.6834,0;2.7373,-5.9192,0;3.7251,-.8749,0;2.9122,.4164,0;-2.1276,-3.5399,0;
DuplicatesChEBI7036
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7036.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7036.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7036.sdf