CompChem-Database: details for selected entry

ChEBI189944_s0 (104053)

FormulaC47H78O18
MW931.12
InChIKeyYAFOSOWHFJFSLN-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms65
Number_Rings7
Number_Bonds149
Rotat_Bonds23
Unbranched_Chain3
Chiral_Centers23
ONatoms18
HB_Donor11
HB_Acceptor12
OpenEye_HB_Donors11
OpenEye_HB_Acceptors18
Lipinski_HB_Donors11
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP1.29
logP-0.2087
PSA294.98
MR231.297
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-834.24895
PM7_Total_Energy_ev-12142.49424
PM7_Electronic_Energy_ev-168926.88819
PM7_Dipole_Debye3.25204
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.439
PM7_LUMO_Energy_ev0.764
PM7_COSMO_Area_square_ang784.57
PM7_COSMO_Volue_cubic_ang1127.63
PM7_Electron_Affinity_ev-0.764
PM7_Ionization_Energy_ev9.439
PM7_Energy_Gap_ev10.203
PM7_Global_Hardness_ev5.1015
PM7_Global_Softness_ev0.19602077820248948
PM7_Chemical_Potential_ev-4.3375
PM7_Electronigativity_ev4.3375
PM7_Back_Donation_Energy_ev-1.275375
PM7_Electrophilicity_ev1.8439582720768402
OPENEYE_Name(3~{R},5~{S},8~{S},9~{R},10~{S},13~{R},14~{R},17~{S})-17-[(~{E},1~{S})-1,5-dihydroxy-1,5-dimethyl-hex-3-enyl]-3-[(2~{R},3~{S},4~{S},5~{S})-4,5-dihydroxy-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,4,8,10-tetramethyl-14-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
SMILESC1(=O)CC2(C(C1C(C)(CC=CC(C)(C)O)O)CCC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(CO5)O)O)OC6C(C(C(C(O6)C)O)O)O)C)C)COC7C(C(C(C(O7)CO)O)O)O
Canonical_SMILESOC[C@@H]1O[C@H](OC[C@]23CC(=O)[C@@H]([C@H]2CC[C@H]2[C@]3(C)CC[C@H]3[C@@]2(C)CC[C@H](C3(C)C)O[C@H]2OC[C@@H]([C@@H]([C@@H]2O[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)O)O)[C@](C/C=C/C(O)(C)C)(O)C)[C@H]([C@H]([C@H]1O)O)O
InChI1/C47H78O18/c1-22-31(51)34(54)37(57)40(62-22)65-38-32(52)25(50)20-60-41(38)64-29-13-16-44(6)27(43(29,4)5)12-17-45(7)28(44)11-10-23-30(46(8,59)15-9-14-42(2,3)58)24(49)18-47(23,45)21-61-39-36(56)35(55)33(53)26(19-48)63-39/h9,14,22-23,25-41,48,50-59H,10-13,15-21H2,1-8H3
InChI_3D1S/C47H78O18/c1-22-31(51)34(54)37(57)40(62-22)65-38-32(52)25(50)20-60-41(38)64-29-13-16-44(6)27(43(29,4)5)12-17-45(7)28(44)11-10-23-30(46(8,59)15-9-14-42(2,3)58)24(49)18-47(23,45)21-61-39-36(56)35(55)33(53)26(19-48)63-39/h9,14,22-23,25-41,48,50-59H,10-13,15-21H2,1-8H3/b14-9+/t22-,23+,25-,26-,27+,28+,29+,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,44+,45-,46-,47+/m0/s1
AuxInfo1/0/N:35,40,41,38,39,36,37,42,2,5,6,7,8,3,43,10,9,4,44,11,45,26,13,1,17,27,15,14,16,12,21,18,22,19,20,24,23,25,29,28,30,46,34,32,33,47,31,60,48,52,56,53,57,54,55,59,58,61,62,49,65,50,51,63,64/E:(2,3)(4,5)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s1;;s5;;;s7;s8;;s1;s5s12;s6;s7;s8;s11;s17;;;s19;s20;s19;s20;s18;s21;s22;s23;s24;s25;s4s13;s10s14s15;s9s14s31;s15s16;s26;s32;s33;s34;s34;;;;s2;s27;s31;s3s40s41;s12s42s43;d1;s11s30;s26s28;s27s29;s17;s18;s19;s20;s21;s22;s23;s24;s44;s46;s47;s16s30;s25s28;s29s45;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:6.7963,7.3823,0;10.4931,7.0167,0;11.1351,6.25,0;5.9224,7.8888,0;5.9191,4.8635,0;5.0422,4.3581,0;2.4361,5.8811,0;2.4283,2.874,0;3.3072,6.3823,0;3.3036,3.3691,0;-.8675,1.5027,0;6.7994,6.3695,0;5.9218,5.8736,0;4.1736,4.8682,0;2.4319,4.8812,0;1.5589,3.3794,0;-.8675,.4975,0;;5.3113,.9776,0;.9842,10.0384,0;5.3172,-.0224,0;.4038,9.224,0;4.4452,1.4776,0;1.9802,9.9488,0;.8675,.4975,0;4.4481,-.5276,0;.8238,8.3107,0;3.5762,.9724,0;2.4001,9.0355,0;.8675,1.5027,0;5.048,6.3801,0;3.3007,4.3747,0;4.1765,5.8783,0;1.5648,4.3798,0;3.8106,-1.298,0;2.4343,3.8753,0;3.3093,5.3803,0;.9688,6.0252,0;.5794,4.2099,0;11.9475,7.4076,0;12.2927,5.4376,0;8.6957,5.6865,0;9.5081,6.8441,0;-.8699,7.8702,0;4.3419,7.0882,0;12.1201,6.4226,0;8.5231,6.6715,0;7.662,7.8829,0;0,2.0104,0;3.5732,-.0327,0;1.824,8.2118,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.9065,2.6233,0;1.4445,11.7268,0;7.0391,.2899,0;-.8246,10.4704,0;5.0872,2.2443,0;3.6725,10.3943,0;-1.8377,7.6184,0;13.1051,6.5952,0;8.3505,7.6565,0;1.2132,2.441,0;2.5912,.7997,0;3.6358,7.7963,0;10.6646,7.4864,0;10.9636,5.7804,0;6.1731,8.3214,0;5.4898,8.1396,0;6.0894,4.3934,0;6.4117,4.9493,0;4.7188,3.9767,0;5.3625,3.9741,0;2.2662,6.3514,0;1.9434,5.7959,0;2.105,2.4926,0;2.7471,2.4888,0;3.6293,6.7648,0;2.9864,6.7659,0;3.4723,2.8984,0;3.7961,3.4554,0;-1.3597,1.4149,0;-1.0404,1.9719,0;6.968,5.8987,0;5.9246,6.3736,0;4.6079,5.116,0;2.431,4.3812,0;1.067,3.4686,0;-1.36,.5838,0;-.321,-.3833,0;5.804,.8927,0;.5324,10.2526,0;5.49,-.4915,0;-.0076,8.9398,0;4.1231,1.86,0;1.9383,10.447,0;1.0376,.0273,0;4.7714,-.909,0;.8627,7.8122,0;3.4047,1.4421,0;2.8106,9.3209,0;1.3597,1.4149,0;4.1959,-1.6168,0;3.4254,-.9793,0;3.4919,-1.6833,0;2.1846,4.3084,0;2.684,3.4421,0;2.0011,3.6255,0;3.5583,4.9467,0;3.0603,5.8139,0;2.8757,5.1313,0;1.4389,6.1955,0;.4987,5.8549,0;.7986,6.4953,0;.4944,4.7026,0;.6644,3.7171,0;.0866,4.1249,0;11.455,7.3213,0;12.44,7.4939,0;11.8612,7.9001,0;12.7852,5.5239,0;11.8002,5.3513,0;12.379,4.9451,0;9.1882,5.7728,0;8.782,5.194,0;8.2032,5.6002,0;9.4218,7.3366,0;9.5944,6.3516,0;-.9958,8.3541,0;-.744,7.3863,0;4.6959,7.4413,0;3.9878,6.7352,0;-1.9551,-1.2359,0;.9521,-1.8113,0;6.3988,2.7111,0;1.0925,12.0819,0;7.3623,-.0915,0;-1.3085,10.3445,0;4.9157,2.714,0;3.804,10.8767,0;-2.1886,7.9746,0;13.2766,7.0649,0;8.7339,7.9775,0;
DuplicatesChEBI189944_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189944_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189944_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189944_s0.sdf