CompChem-Database: details for selected entry

ChEBI181236_s0 (96865)

FormulaC54H86O24
MW1119.26
InChIKeyPXGJYJGHNZFNDH-RNSUWHILNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms164
Number_Heavy_Atoms78
Number_Rings9
Number_Bonds172
Rotat_Bonds27
Unbranched_Chain2
Chiral_Centers28
ONatoms24
HB_Donor14
HB_Acceptor16
OpenEye_HB_Donors14
OpenEye_HB_Acceptors22
Lipinski_HB_Donors14
Lipinski_HB_Acceptors24
Lipinski_Violations3
XLogP30
XLogP0.74
logP-1.943
PSA391.2
MR266.387
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1057.34646
PM7_Total_Energy_ev-14881.07145
PM7_Electronic_Energy_ev-227400.89498
PM7_Dipole_Debye7.42628
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.832
PM7_LUMO_Energy_ev0.181
PM7_COSMO_Area_square_ang892.9
PM7_COSMO_Volue_cubic_ang1295.38
PM7_Electron_Affinity_ev-0.181
PM7_Ionization_Energy_ev8.832
PM7_Energy_Gap_ev9.013
PM7_Global_Hardness_ev4.5065
PM7_Global_Softness_ev0.22190169754798625
PM7_Chemical_Potential_ev-4.3255
PM7_Electronigativity_ev4.3255
PM7_Back_Donation_Energy_ev-1.126625
PM7_Electrophilicity_ev2.075884860756685
OPENEYE_Name(2~{R},3~{R},4~{R},5~{S},6~{S})-6-[[(3~{R},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{R},12~{a}~{R},14~{a}~{S},14~{b}~{R})-4,4,6~{a},6~{b},11,11,14~{b}-heptamethyl-8~{a}-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxycarbonyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-5-hydroxy-3,4-bis[[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy]tetrahydropyran-2-carboxylic acid
SMILESC1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)(C)C
Canonical_SMILESOC[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O[C@H]([C@@H]2O[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)C(=O)O)O[C@@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@H]3CC=C3[C@@]2(C)CC[C@]2([C@@H]3CC(C)(C)CC2)C(=O)O[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)C)C)[C@H]([C@H]([C@H]1O)O)O
InChI1/C54H86O24/c1-49(2)14-16-54(48(70)78-46-38(66)35(63)32(60)26(21-57)73-46)17-15-52(6)22(23(54)18-49)8-9-28-51(5)12-11-29(50(3,4)27(51)10-13-53(28,52)7)74-47-39(67)40(75-44-36(64)33(61)30(58)24(19-55)71-44)41(42(77-47)43(68)69)76-45-37(65)34(62)31(59)25(20-56)72-45/h8,23-42,44-47,55-67H,9-21H2,1-7H3,(H,68,69)/f/h68H
InChI_3D1S/C54H86O24/c1-49(2)14-16-54(48(70)78-46-38(66)35(63)32(60)26(21-57)73-46)17-15-52(6)22(23(54)18-49)8-9-28-51(5)12-11-29(50(3,4)27(51)10-13-53(28,52)7)74-47-39(67)40(75-44-36(64)33(61)30(58)24(19-55)71-44)41(42(77-47)43(68)69)76-45-37(65)34(62)31(59)25(20-56)72-45/h8,23-42,44-47,55-67H,9-21H2,1-7H3,(H,68,69)/t23-,24+,25+,26+,27+,28+,29-,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42-,44-,45-,46-,47+,51+,52-,53-,54-/m1/s1
AuxInfo1/1/N:48,49,50,51,46,45,47,1,5,6,7,12,11,13,8,10,9,14,54,53,52,2,15,34,33,32,18,17,19,27,26,25,23,22,21,30,29,28,31,24,20,16,3,38,37,36,35,4,43,44,41,39,42,40,74,73,72,67,66,65,64,63,62,70,69,68,71,55,61,56,60,59,58,76,78,77,57,75/E:(1,2)(3,4)(68,69)/F:48,49,50,51,46,45,47,1,5,6,7,12,11,13,8,10,9,14,54,53,52,2,15,34,33,32,18,17,19,27,26,25,23,22,21,30,29,28,31,24,20,16,3,38,37,36,35,4,43,44,41,39,42,40,74,73,72,67,66,65,64,63,62,70,69,68,71,61,55,56,60,59,58,76,78,77,57,75/E:(1,2)(3,4)/rA:164cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s8;;s6;s7;s10;;s2s14;s3;s5;s6;s7;s16;;;;s20;s21;s22;s23;s21;s22;s23;s24;s25;s26;s27;s31;s28;s29;s30;s2s8;s4s9s10s15;s12s17s18;s11s17s39;s13s14;s18s19;s39;s41;s42;s43;s43;s44;s44;s32;s33;s34;d3;d4;s16s35;s32s36;s33s37;s34s38;s3;s21;s22;s23;s25;s26;s27;s28;s29;s30;s31;s52;s53;s54;s4s36;s19s35;s20s37;s24s38;s1;s5;s5;s6;s6;s7;s7;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;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s53;s53;s54;s54;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;/rC:-.5578,8.0495,0;.0926,8.8223,0;-1.852,1.3271,0;1.5133,11.9124,0;-.2153,7.0976,0;2.7832,6.5725,0;.8254,4.2636,0;1.7567,9.4351,0;1.4011,10.3952,0;.0409,11.5289,0;2.4338,7.5242,0;.4882,5.2064,0;-.9675,11.6986,0;-1.265,9.952,0;-.2592,9.7783,0;-.8675,1.5027,0;.7882,6.9177,0;2.1237,5.7953,0;1.8182,4.0831,0;-.8675,.4975,0;4.0058,14.0142,0;-2.6617,-3.5962,0;3.0893,-3.2302,0;;3.1411,14.5166,0;-3.5321,-3.1038,0;3.738,-2.4692,0;4.0089,13.0142,0;-1.7972,-3.0937,0;2.1048,-3.0546,0;.8675,.4975,0;2.2707,14.0139,0;-3.538,-2.0987,0;3.3989,-1.5229,0;.8675,1.5027,0;3.1384,12.5115,0;-1.8031,-2.0885,0;1.7656,-2.1083,0;1.0929,8.6477,0;.3939,10.5672,0;1.1338,5.9702,0;1.4368,7.6971,0;-1.619,10.9077,0;2.4653,4.8522,0;.4501,7.8817,0;1.4739,5.0298,0;1.7821,6.7586,0;-2.7545,12.2393,0;-3.1286,10.0224,0;3.5882,3.51,0;3.9822,5.7249,0;1.6751,15.6594,0;-4.1527,-.4601,0;5.1243,-1.2309,0;-2.1921,.3868,0;1.1674,12.8507,0;0,2.0104,0;2.2649,13.0087,0;-2.6735,-1.5859,0;2.411,-1.3377,0;-2.4963,2.0919,0;5.7295,13.7123,0;-1.5303,-4.9313,0;2.4843,-4.8723,0;4.2683,15.8552,0;-4.1178,-4.7529,0;4.8537,-3.8174,0;4.6093,11.3704,0;-.8132,-2.9152,0;1.1193,-3.2244,0;2.5912,.7997,0;1.3347,16.5997,0;-4.5039,.4762,0;6.1103,-1.064,0;2.4988,11.7428,0;1.2132,2.441,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-1.05,8.1376,0;-.7079,7.0125,0;-.2168,6.5977,0;3.1035,6.1886,0;3.2162,6.8225,0;.3325,4.1794,0;.8227,3.7636,0;2.0782,9.0522,0;2.1889,9.6864,0;1.8931,10.4848,0;1.3984,10.8952,0;.5329,11.6179,0;.0378,12.0289,0;2.9259,7.6124,0;2.4324,8.0242,0;.1684,5.5908,0;.0539,4.9586,0;-.8003,12.1699,0;-1.4027,11.9449,0;-1.757,9.8627,0;-1.2629,9.452,0;.2336,9.6939,0;-1.0404,1.9719,0;.4664,6.535,0;1.802,5.4126,0;2.2506,3.832,0;-1.36,.5838,0;4.1772,14.4839,0;-2.9805,-3.9814,0;3.5208,-3.4827,0;-.321,-.3833,0;2.82,14.8999,0;-4.0251,-3.0204,0;4.1725,-2.2217,0;4.5011,13.1021,0;-1.6243,-3.5628,0;2.1033,-3.5546,0;1.0376,.0273,0;1.7779,13.9289,0;-4.0297,-2.1893,0;3.4033,-1.0229,0;1.3597,1.4149,0;3.4606,12.1291,0;-1.3103,-2.1734,0;1.3319,-2.3571,0;.0671,8.2032,0;.8331,7.5603,0;.1286,7.4987,0;1.0037,4.8598,0;1.644,4.5596,0;1.9441,5.1999,0;1.3128,6.5859,0;2.2513,6.9312,0;1.9547,6.2893,0;-2.374,12.5638,0;-3.135,11.9149,0;-3.0789,12.6198,0;-3.3815,10.4537,0;-2.8756,9.5911,0;-3.5599,9.7695,0;3.2047,3.1891,0;3.9717,3.8308,0;3.9091,3.1265,0;4.2315,5.2915,0;4.4156,5.9742,0;3.7328,6.1582,0;2.1452,15.8296,0;1.2049,15.4892,0;-4.6208,-.6357,0;-3.6845,-.2845,0;5.2078,-1.7239,0;5.0409,-.7379,0;-2.9885,2.0041,0;6.0505,14.0957,0;-1.699,-5.402,0;2.8042,-5.2566,0;4.0981,16.3254,0;-4.6095,-4.8436,0;5.3467,-3.734,0;5.1018,11.2842,0;-.4899,-3.2966,0;.9465,-3.6935,0;2.9122,.4164,0;1.6568,16.9821,0;-4.9971,.5582,0;6.4291,-1.4492,0;
DuplicatesChEBI181236_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181236_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181236_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181236_s0.sdf