CompChem-Database: details for selected entry

ChEBI192154_s0 (105812)

FormulaC48H76O20
MW973.12
InChIKeyKLBINBPSEHGZTI-QTEXIVNWNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms144
Number_Heavy_Atoms68
Number_Rings8
Number_Bonds151
Rotat_Bonds22
Unbranched_Chain2
Chiral_Centers24
ONatoms20
HB_Donor12
HB_Acceptor14
OpenEye_HB_Donors12
OpenEye_HB_Acceptors18
Lipinski_HB_Donors12
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP1.8
logP-0.7964
PSA332.28
MR235.166
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-881.5966
PM7_Total_Energy_ev-12827.88889
PM7_Electronic_Energy_ev-173087.77321
PM7_Dipole_Debye6.39085
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.971
PM7_LUMO_Energy_ev0.236
PM7_COSMO_Area_square_ang816.78
PM7_COSMO_Volue_cubic_ang1132.85
PM7_Electron_Affinity_ev-0.236
PM7_Ionization_Energy_ev8.971
PM7_Energy_Gap_ev9.207
PM7_Global_Hardness_ev4.6035
PM7_Global_Softness_ev0.21722602367763658
PM7_Chemical_Potential_ev-4.3675
PM7_Electronigativity_ev4.3675
PM7_Back_Donation_Energy_ev-1.150875
PM7_Electrophilicity_ev2.071799310307375
OPENEYE_Name(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[[(3~{R},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{R},8~{a}~{S},12~{a}~{R},14~{a}~{S},14~{b}~{R})-8-hydroxy-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]-3,5-dihydroxy-4-[(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(C(CC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C)O)C(=O)OC8C(C(C(C(O8)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(=O)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[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)O)C)C)[C@H]([C@H]([C@H]1O)O)O
InChI1/C48H76O20/c1-43(2)14-15-48(42(62)68-40-33(57)31(55)29(53)23(19-50)64-40)21(16-43)20-8-9-25-45(5)12-11-27(44(3,4)24(45)10-13-46(25,6)47(20,7)17-26(48)51)65-41-35(59)36(34(58)37(67-41)38(60)61)66-39-32(56)30(54)28(52)22(18-49)63-39/h8,21-37,39-41,49-59H,9-19H2,1-7H3,(H,60,61)/f/h60H
InChI_3D1S/C48H76O20/c1-43(2)14-15-48(42(62)68-40-33(57)31(55)29(53)23(19-50)64-40)21(16-43)20-8-9-25-45(5)12-11-27(44(3,4)24(45)10-13-46(25,6)47(20,7)17-26(48)51)65-41-35(59)36(34(58)37(67-41)38(60)61)66-39-32(56)30(54)28(52)22(18-49)63-39/h8,21-37,39-41,49-59H,9-19H2,1-7H3,(H,60,61)/t21-,22+,23+,24+,25+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35+,36+,37-,39-,40-,41+,45+,46-,47-,48+/m1/s1
AuxInfo1/1/N:43,44,45,46,41,42,40,1,5,6,7,10,9,11,8,12,13,48,47,2,14,30,29,17,16,19,18,25,24,22,21,27,26,20,28,23,15,3,33,32,31,4,38,39,36,37,34,35,65,64,55,60,59,58,57,62,61,56,63,49,54,50,53,52,67,68,51,66/E:(1,2)(3,4)(60,61)/F:43,44,45,46,41,42,40,1,5,6,7,10,9,11,8,12,13,48,47,2,14,30,29,17,16,19,18,25,24,22,21,27,26,20,28,23,15,3,33,32,31,4,38,39,36,37,34,35,65,64,55,60,59,58,57,62,61,56,63,54,49,50,53,52,67,68,51,66/E:(1,2)(3,4)/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s6;s7;s8;;;s2s12;s3;s5;s6;s7;s13;s15;;;s20;s21;s22;s21;s22;s23;s24;s25;s28;s26;s27;s2s13;s4s8s14s19;s10s16s17;s9s16s34;s11s12;s17s18;s34;s36;s37;s38;s38;s39;s39;s29;s30;d3;d4;s15s31;s29s32;s30s33;s3;s19;s20;s21;s22;s24;s25;s26;s27;s28;s47;s48;s4s32;s18s31;s23s33;s1;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;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s48;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;/rC:-.5578,8.0495,0;.0926,8.8223,0;-2.5903,1.1954,0;1.5133,11.9124,0;-.2153,7.0976,0;2.7832,6.5725,0;.8254,4.2636,0;.0409,11.5289,0;2.4338,7.5242,0;.4882,5.2064,0;-.9675,11.6986,0;-1.265,9.952,0;1.7567,9.4351,0;-.2592,9.7783,0;-.8675,1.5027,0;.7882,6.9177,0;2.1237,5.7953,0;1.8182,4.0831,0;1.4011,10.3952,0;-.8675,.4975,0;4.0058,14.0142,0;2.6377,-3.6084,0;;3.1411,14.5166,0;1.7746,-4.1135,0;4.0089,13.0142,0;2.6376,-2.6083,0;.8675,.4975,0;2.2707,14.0139,0;.9026,-3.6135,0;.8675,1.5027,0;3.1384,12.5115,0;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;-.8229,-3.3215,0;-3.2346,1.9602,0;1.1674,12.8507,0;0,2.0104,0;2.2649,13.0087,0;.8937,-2.6083,0;-2.9305,.2551,0;3.1228,10.7087,0;-1.4629,-1.1481,0;5.7295,13.7123,0;4.3605,-3.301,0;4.2683,15.8552,0;2.906,-5.4485,0;4.6093,11.3704,0;3.2329,-.9627,0;2.5912,.7997,0;1.3347,16.5997,0;-1.8089,-3.1546,0;2.4988,11.7428,0;1.2132,2.441,0;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;.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;2.0782,9.0522,0;2.1889,9.6864,0;.2336,9.6939,0;-1.0404,1.9719,0;.4664,6.535,0;1.802,5.4126,0;2.2506,3.832,0;1.3984,10.8952,0;-1.36,.5838,0;4.1772,14.4839,0;2.8106,-4.0775,0;-.321,-.3833,0;2.82,14.8999,0;1.4547,-4.4978,0;4.5011,13.1021,0;3.1301,-2.6947,0;1.0376,.0273,0;1.7779,13.9289,0;.7339,-4.0841,0;1.3597,1.4149,0;3.4606,12.1291,0;2.0866,-1.725,0;.8331,7.5603,0;.0671,8.2032,0;.1286,7.4987,0;1.0037,4.8598,0;1.9441,5.1999,0;1.644,4.5596,0;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;3.9091,3.1265,0;3.9717,3.8308,0;4.2315,5.2915,0;3.7328,6.1582,0;4.4156,5.9742,0;2.1452,15.8296,0;1.2049,15.4892,0;-.9063,-3.8145,0;-.7395,-2.8285,0;-3.4227,.1673,0;3.4464,10.3274,0;-1.9551,-1.2359,0;6.0505,14.0957,0;4.6827,-3.6834,0;4.0981,16.3254,0;2.7373,-5.9192,0;5.1018,11.2842,0;3.7251,-.8749,0;2.9122,.4164,0;1.6568,16.9821,0;-2.1276,-3.5399,0;
DuplicatesChEBI192154_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192154_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192154_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192154_s0.sdf