CompChem-Database: details for selected entry

ChEBI192214_s0 (105865)

FormulaC47H76O19
MW945.11
InChIKeySIODGEACWMQOFA-GGCBXABMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms142
Number_Heavy_Atoms66
Number_Rings8
Number_Bonds149
Rotat_Bonds21
Unbranched_Chain2
Chiral_Centers25
ONatoms19
HB_Donor12
HB_Acceptor13
OpenEye_HB_Donors12
OpenEye_HB_Acceptors18
Lipinski_HB_Donors12
Lipinski_HB_Acceptors19
Lipinski_Violations3
XLogP30
XLogP1.1
logP-0.7131
PSA315.21
MR230.159
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-842.93764
PM7_Total_Energy_ev-12409.58727
PM7_Electronic_Energy_ev-182975.04473
PM7_Dipole_Debye0.87938
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.306
PM7_LUMO_Energy_ev0.362
PM7_COSMO_Area_square_ang721.48
PM7_COSMO_Volue_cubic_ang1128.98
PM7_Electron_Affinity_ev-0.362
PM7_Ionization_Energy_ev9.306
PM7_Energy_Gap_ev9.668
PM7_Global_Hardness_ev4.834
PM7_Global_Softness_ev0.2068680182043856
PM7_Chemical_Potential_ev-4.472
PM7_Electronigativity_ev4.472
PM7_Back_Donation_Energy_ev-1.2085
PM7_Electrophilicity_ev2.0685544062887877
OPENEYE_Name(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[[(3~{R},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},9~{R},10~{S},12~{a}~{R},14~{a}~{S},14~{b}~{R})-10-hydroxy-4-(hydroxymethyl)-4,6~{a},6~{b},8~{a},11,11,14~{b}-heptamethyl-9-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(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(C(C(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)O)C)C)C)C)OC8C(C(C(CO8)O)O)O)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@@H]([C@@H]2O[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)O)C)C)C)[C@H]([C@H]([C@H]1O)O)O
InChI1/C47H76O19/c1-42(2)16-21-20-8-9-25-44(4)12-11-26(63-41-35(31(55)30(54)34(64-41)38(59)60)65-40-33(57)29(53)28(52)23(17-48)62-40)45(5,19-49)24(44)10-13-47(25,7)46(20,6)15-14-43(21,3)37(36(42)58)66-39-32(56)27(51)22(50)18-61-39/h8,21-37,39-41,48-58H,9-19H2,1-7H3,(H,59,60)/f/h59H
InChI_3D1S/C47H76O19/c1-42(2)16-21-20-8-9-25-44(4)12-11-26(63-41-35(31(55)30(54)34(64-41)38(59)60)65-40-33(57)29(53)28(52)23(17-48)62-40)45(5,19-49)24(44)10-13-47(25,7)46(20,6)15-14-43(21,3)37(36(42)58)66-39-32(56)27(51)22(50)18-61-39/h8,21-37,39-41,48-58H,9-19H2,1-7H3,(H,59,60)/t21-,22+,23+,24-,25+,26-,27+,28+,29+,30-,31+,32+,33+,34-,35+,36-,37+,39-,40-,41+,43+,44+,45-,46-,47-/m1/s1
AuxInfo1/1/N:43,44,40,41,45,39,42,1,4,5,6,9,8,10,7,11,46,12,47,2,13,18,29,16,15,17,20,23,22,19,21,24,25,14,26,28,27,3,30,31,32,37,34,35,38,33,36,62,63,53,55,58,57,54,56,59,60,61,48,52,49,51,64,50,65,66/E:(1,2)(59,60)/F:43,44,40,41,45,39,42,1,4,5,6,9,8,10,7,11,46,12,47,2,13,18,29,16,15,17,20,23,22,19,21,24,25,14,26,28,27,3,30,31,32,37,34,35,38,33,36,62,63,53,55,58,57,54,56,59,60,61,52,48,49,51,64,50,65,66/E:(1,2)/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s6;s7;;;s2s11;s3;s4;s5;s6;s12;s14;s18;s19;;s22;s20;s22;s21;;s27;s23;s24;s25;s26;s2s7;s10s13s27;s9s15s16;s8s15s33;s11s28;s16s17;s33;s34;s35;s36;s37;s37;s38;s29;s38;d3;s12s30;s14s32;s29s31;s3;s18;s19;s20;s21;s22;s23;s24;s25;s28;s46;s47;s17s32;s26s31;s27s30;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;s47;s47;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:3.5853,7.1005,0;2.7012,6.593,0;3.1341,16.9415,0;3.5871,8.1122,0;.9523,9.6606,0;3.6231,11.1608,0;.9475,6.6095,0;.9411,8.6369,0;3.6119,10.1417,0;.9392,5.5957,0;3.5603,5.0829,0;-.8675,1.5027,0;2.6951,5.5845,0;3.6998,15.2855,0;2.7144,8.6206,0;1.8427,10.1619,0;2.7432,11.6859,0;-.8675,.4975,0;4.5792,15.7724,0;;5.4346,15.2544,0;7.1521,10.1343,0;8.0298,10.6136,0;.8675,.4975,0;6.2952,10.6498,0;5.4196,14.2545,0;1.8182,4.0831,0;2.6866,3.5771,0;8.0508,11.6186,0;.8675,1.5027,0;6.3162,11.6548,0;4.5402,13.7676,0;1.8279,7.1082,0;1.822,5.0862,0;2.7235,9.6392,0;1.8313,8.1191,0;3.5606,4.0815,0;1.851,11.1863,0;3.3351,6.219,0;2.6858,4.5824,0;1.8522,9.1483,0;.3129,7.2491,0;5.2839,4.3856,0;4.1591,2.4371,0;.8646,11.0223,0;8.69,13.2476,0;1.2714,12.8375,0;2.1529,17.1347,0;0,2.0104,0;3.6758,14.2806,0;7.1941,12.1443,0;3.792,17.6946,0;-1.4629,-1.1481,0;5.7304,17.0904,0;1.1236,-1.3417,0;7.1526,14.9214,0;6.0007,8.8164,0;8.5906,8.9559,0;1.8525,.6702,0;5.9354,9.7168,0;3.3283,2.8102,0;9.0552,14.1786,0;.9401,13.7811,0;3.8867,13.0106,0;5.9901,12.6002,0;1.2132,2.441,0;4.0178,6.8496,0;3.7596,8.5815,0;4.0793,8.0242,0;.459,9.5792,0;.7864,10.1323,0;3.8004,11.6284,0;4.1144,11.068,0;.4544,6.5267,0;.7803,7.0807,0;.7674,8.168,0;.4494,8.7278,0;4.1051,10.2234,0;3.7784,9.6702,0;.767,5.1264,0;.4473,5.6852,0;3.7318,5.5525,0;4.0527,4.9959,0;-1.3597,1.4149,0;-1.0404,1.9719,0;2.2635,5.8368,0;3.2056,15.2094,0;2.7116,8.1206,0;2.2782,10.4075,0;2.427,12.0733,0;-1.36,.5838,0;4.2651,16.1614,0;-.321,-.3833,0;5.6145,15.721,0;7.465,9.7443,0;8.524,10.6896,0;1.0376,.0273,0;5.8046,10.7464,0;5.9133,14.3335,0;1.3261,4.1719,0;2.3641,3.195,0;8.5411,11.5205,0;1.3597,1.4149,0;5.8222,11.5773,0;4.8554,13.3795,0;3.081,5.7883,0;3.5892,6.6496,0;3.7657,5.9649,0;2.9377,5.0143,0;2.4339,4.1505,0;3.1177,4.3305,0;2.0977,8.7127,0;1.6068,9.5839,0;1.4166,8.9028,0;.5615,6.8153,0;.0643,7.683,0;-.1209,7.0005,0;5.1971,4.878,0;5.3708,3.8932,0;5.7763,4.4725,0;4.6289,2.6081,0;3.6892,2.2661,0;4.3301,1.9672,0;.9466,10.5291,0;.7826,11.5155,0;.3713,10.9403,0;9.1554,13.065,0;8.2245,13.4303,0;.7996,12.6719,0;1.7431,13.0031,0;3.6303,18.1678,0;-1.9551,-1.2359,0;5.5688,17.5635,0;.9521,-1.8113,0;7.4805,15.2989,0;6.1623,8.3432,0;9.0809,8.8578,0;2.1735,.2869,0;5.4414,9.6393,0;3.1566,2.3406,0;9.5496,14.2531,0;.4487,13.8735,0;
DuplicatesChEBI192214_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192214_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192214_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192214_s0.sdf