CompChem-Database: details for selected entry

ChEBI9211 (4167)

FormulaC48H78O18
MW943.13
InChIKeyPTDAHAWQAGSZDD-GGCBXABMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms144
Number_Heavy_Atoms66
Number_Rings8
Number_Bonds151
Rotat_Bonds20
Unbranched_Chain2
Chiral_Centers25
ONatoms18
HB_Donor11
HB_Acceptor12
OpenEye_HB_Donors11
OpenEye_HB_Acceptors17
Lipinski_HB_Donors11
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP2.77
logP0.7046
PSA294.98
MR233.804
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-821.20565
PM7_Total_Energy_ev-12264.81423
PM7_Electronic_Energy_ev-181032.66235
PM7_Dipole_Debye1.92846
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.958
PM7_LUMO_Energy_ev0.164
PM7_COSMO_Area_square_ang741.95
PM7_COSMO_Volue_cubic_ang1151.4
PM7_Electron_Affinity_ev-0.164
PM7_Ionization_Energy_ev8.958
PM7_Energy_Gap_ev9.122
PM7_Global_Hardness_ev4.561
PM7_Global_Softness_ev0.21925016443762332
PM7_Chemical_Potential_ev-4.397
PM7_Electronigativity_ev4.397
PM7_Back_Donation_Energy_ev-1.14025
PM7_Electrophilicity_ev2.1194484762113572
OPENEYE_Name(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{R},9~{R},12~{a}~{S},14~{a}~{R},14~{b}~{R})-9-hydroxy-4-(hydroxymethyl)-4,6~{a},6~{b},8~{a},11,11,14~{b}-heptamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(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-tetrahydropyran-2-carboxylic acid
SMILESC1=C2C3CC(CC(C3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)C)O)(C)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI1/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/f/h59H
InChI_3D1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
AuxInfo1/1/N:39,44,45,41,42,46,40,43,1,4,5,6,9,8,10,7,11,12,47,48,28,2,13,29,16,15,18,17,23,24,21,22,19,20,25,14,27,26,3,30,32,31,37,34,35,38,33,36,62,63,54,59,60,57,58,55,56,61,49,53,51,52,64,50,65,66/E:(2,3)(59,60)/F:39,44,45,41,42,46,40,43,1,4,5,6,9,8,10,7,11,12,47,48,28,2,13,29,16,15,18,17,23,24,21,22,19,20,25,14,27,26,3,30,32,31,37,34,35,38,33,36,62,63,54,59,60,57,58,55,56,61,53,49,51,52,64,50,65,66/E:(2,3)/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s6;s7;;;s2s11;s3;s4;s5;s6;s12;s14;s19;;;s21;s22;s21;s20;s22;s23;s24;s25;s26;s27;s2s7;s10s13s18;s9s15s16;s8s15s33;s11s12;s16s17;s28;s33;s34;s35;s36;s37;s37;s38;s29;s38;d3;s14s31;s28s30;s29s32;s3;s18;s19;s20;s21;s22;s23;s24;s25;s47;s48;s17s31;s27s30;s26s32;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;s39;s39;s39;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;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:-.5578,8.0495,0;.0926,8.8223,0;-2.5903,1.1954,0;-.2153,7.0976,0;2.7832,6.5725,0;.8254,4.2636,0;1.7567,9.4351,0;2.4338,7.5242,0;.4882,5.2064,0;1.4011,10.3952,0;-1.265,9.952,0;-.9675,11.6986,0;-.2592,9.7783,0;-.8675,1.5027,0;.7882,6.9177,0;2.1237,5.7953,0;1.8182,4.0831,0;.0409,11.5289,0;-.8675,.4975,0;;.5316,-7.3804,0;2.6617,-3.5962,0;1.5145,-7.5647,0;3.5321,-3.1038,0;.1943,-6.439,0;.8675,.4975,0;1.7972,-3.0937,0;2.1667,-6.7997,0;3.538,-2.0987,0;.8464,-5.6741,0;.8675,1.5027,0;1.8031,-2.0885,0;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;3.6925,-5.9427,0;.4501,7.8817,0;-.5917,10.7362,0;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;4.1527,-.4601,0;3.9822,5.7249,0;-3.2346,1.9602,0;0,2.0104,0;1.836,-5.8506,0;2.6735,-1.5859,0;-2.9305,.2551,0;.0302,13.2788,0;-1.4629,-1.1481,0;.642,-.7667,0;-1.1938,-7.6724,0;2.0152,-4.3591,0;.8999,-9.2032,0;3.8668,-4.0462,0;-.9213,-5.0907,0;4.5039,.4762,0;4.8489,6.2235,0;1.2132,2.441,0;1.1922,-4.7357,0;1.4629,-1.1481,0;-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;2.9259,7.6124,0;2.4324,8.0242,0;.1684,5.5908,0;.0539,4.9586,0;1.8931,10.4848,0;1.3984,10.8952,0;-1.757,9.8627,0;-1.2629,9.452,0;-.8003,12.1699,0;-1.4027,11.9449,0;.2336,9.6939,0;-1.0404,1.9719,0;.4664,6.535,0;1.802,5.4126,0;2.2506,3.832,0;.5329,11.6179,0;-1.36,.5838,0;-.321,-.3833,0;.5272,-7.8804,0;2.9805,-3.9814,0;1.9453,-7.8185,0;4.0251,-3.0204,0;-.2402,-6.6864,0;1.36,.5838,0;1.3052,-3.0044,0;2.4843,-7.1859,0;4.0297,-2.1893,0;.4149,-5.4215,0;1.3597,1.4149,0;1.3103,-2.1734,0;3.4476,-5.5068,0;3.9374,-6.3786,0;4.1284,-5.6978,0;.8331,7.5603,0;.0671,8.2032,0;.1286,7.4987,0;-.5072,11.229,0;-.6762,10.2434,0;-1.0845,10.8207,0;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;4.6208,-.6357,0;3.6845,-.2845,0;3.7328,6.1582,0;4.2315,5.2915,0;-3.4227,.1673,0;.4617,13.5315,0;-1.9551,-1.2359,0;.4706,-1.2363,0;-1.3681,-8.1411,0;2.1839,-4.8298,0;1.2175,-9.5893,0;4.3585,-4.1368,0;-1.4143,-5.1741,0;4.9971,.5582,0;4.8497,6.7235,0;
DuplicatesChEBI9211
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9211.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9211.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9211.sdf