CompChem-Database: details for selected entry

ChEBI185303_s0 (99941)

FormulaC47H76O17
MW913.11
InChIKeyNFIQKUQYFSTGFU-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms140
Number_Heavy_Atoms64
Number_Rings8
Number_Bonds147
Rotat_Bonds19
Unbranched_Chain2
Chiral_Centers22
ONatoms17
HB_Donor10
HB_Acceptor11
OpenEye_HB_Donors10
OpenEye_HB_Acceptors16
Lipinski_HB_Donors10
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP2.6
logP0.7796
PSA274.75
MR227.425
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-768.42685
PM7_Total_Energy_ev-11819.55461
PM7_Electronic_Energy_ev-170023.33676
PM7_Dipole_Debye8.20438
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.997
PM7_LUMO_Energy_ev0.895
PM7_COSMO_Area_square_ang739.8
PM7_COSMO_Volue_cubic_ang1097.34
PM7_Electron_Affinity_ev-0.895
PM7_Ionization_Energy_ev8.997
PM7_Energy_Gap_ev9.892
PM7_Global_Hardness_ev4.946
PM7_Global_Softness_ev0.2021835826930853
PM7_Chemical_Potential_ev-4.051
PM7_Electronigativity_ev4.051
PM7_Back_Donation_Energy_ev-1.2365
PM7_Electrophilicity_ev1.6589770521633644
OPENEYE_Name[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl] (4~{a}~{S},6~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{R},12~{a}~{R},14~{b}~{R})-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-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(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)(C)C
Canonical_SMILESOC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@H](C5(C)C)O[C@H]5OC[C@@H]([C@@H]([C@@H]5O)O)O)[C@H]4CC(CC3)(C)C)C)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O
InChI1/C47H76O17/c1-42(2)14-16-47(41(58)64-40-37(57)34(54)32(52)26(62-40)21-60-38-36(56)33(53)31(51)25(19-48)61-38)17-15-45(6)22(23(47)18-42)8-9-28-44(5)12-11-29(43(3,4)27(44)10-13-46(28,45)7)63-39-35(55)30(50)24(49)20-59-39/h8,23-40,48-57H,9-21H2,1-7H3
InChI_3D1S/C47H76O17/c1-42(2)14-16-47(41(58)64-40-37(57)34(54)32(52)26(62-40)21-60-38-36(56)33(53)31(51)25(19-48)61-38)17-15-45(6)22(23(47)18-42)8-9-28-44(5)12-11-29(43(3,4)27(44)10-13-46(28,45)7)63-39-35(55)30(50)24(49)20-59-39/h8,23-40,48-57H,9-21H2,1-7H3/t23-,24+,25+,26+,27+,28+,29-,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,44+,45-,46-,47+/m1/s1
AuxInfo1/0/N:42,43,44,45,40,39,41,1,4,5,6,11,10,12,7,9,8,13,46,14,47,2,15,19,28,29,17,16,18,20,24,23,22,21,25,27,26,32,30,31,3,37,38,35,33,36,34,61,52,53,57,56,55,54,58,60,59,48,49,64,51,50,63,62/E:(1,2)(3,4)/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s7;;s5;s6;s9;;;s2s13;s4;s5;s6;s14;s19;;;s21;s22;s20;s21;s22;s24;s23;s25;s26;s27;s2s7;s3s8s9s15;s11s16s17;s10s16s33;s12s13;s17s18;s33;s35;s36;s37;s37;s38;s38;s28;s29;d3;s14s30;s29s31;s28s32;s19;s20;s21;s22;s23;s24;s25;s26;s27;s46;s3s31;s18s30;s32s47;s1;s4;s4;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;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;/rC:-.5578,8.0495,0;.0926,8.8223,0;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;-.8675,1.5027,0;-.2592,9.7783,0;.7882,6.9177,0;2.1237,5.7953,0;1.8182,4.0831,0;-.8675,.4975,0;;4.0058,14.0142,0;.1355,19.0476,0;3.1411,14.5166,0;-.7348,18.5551,0;.8675,.4975,0;4.0089,13.0142,0;1.0001,18.5452,0;-.7406,17.5499,0;2.2707,14.0139,0;.8675,1.5027,0;3.1384,12.5115,0;.9944,17.54,0;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;-1.355,15.9113,0;1.6751,15.6594,0;1.1674,12.8507,0;0,2.0104,0;2.2649,13.0087,0;.124,17.0373,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.7295,13.7123,0;1.2668,20.3829,0;4.2683,15.8552,0;-1.3207,20.2041,0;2.5912,.7997,0;4.6093,11.3704,0;2.7221,18.2331,0;-1.7061,14.975,0;2.4988,11.7428,0;1.2132,2.441,0;1.3347,16.5997,0;-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;-1.3597,1.4149,0;-1.0404,1.9719,0;.2336,9.6939,0;.4664,6.535,0;1.802,5.4126,0;2.2506,3.832,0;-1.36,.5838,0;-.321,-.3833,0;4.1772,14.4839,0;-.1833,19.4328,0;2.82,14.8999,0;-1.2278,18.4716,0;1.0376,.0273,0;4.5011,13.1021,0;1.1729,19.0144,0;-1.2323,17.6405,0;1.7779,13.9289,0;1.3597,1.4149,0;3.4606,12.1291,0;1.4871,17.625,0;.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;-1.8231,16.0869,0;-.8868,15.7358,0;2.1452,15.8296,0;1.2049,15.4892,0;-1.9551,-1.2359,0;.9521,-1.8113,0;6.0505,14.0957,0;1.098,20.8535,0;4.0981,16.3254,0;-1.8125,20.2947,0;2.9122,.4164,0;5.1018,11.2842,0;3.0453,18.6146,0;-2.1993,14.8929,0;
DuplicatesChEBI185303_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185303_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185303_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185303_s0.sdf