CompChem-Database: details for selected entry

ChEBI189915 (104031)

FormulaC47H80O17
MW917.14
InChIKeyMYBAONSAUGZRAX-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms144
Number_Heavy_Atoms64
Number_Rings7
Number_Bonds150
Rotat_Bonds24
Unbranched_Chain3
Chiral_Centers24
ONatoms17
HB_Donor11
HB_Acceptor11
OpenEye_HB_Donors11
OpenEye_HB_Acceptors17
Lipinski_HB_Donors11
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP2.48
logP0.6123
PSA277.91
MR231.059
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-787.80495
PM7_Total_Energy_ev-11873.61906
PM7_Electronic_Energy_ev-165986.52236
PM7_Dipole_Debye3.2813
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.35
PM7_LUMO_Energy_ev1.122
PM7_COSMO_Area_square_ang777.11
PM7_COSMO_Volue_cubic_ang1116.82
PM7_Electron_Affinity_ev-1.122
PM7_Ionization_Energy_ev9.35
PM7_Energy_Gap_ev10.472
PM7_Global_Hardness_ev5.236
PM7_Global_Softness_ev0.19098548510313215
PM7_Chemical_Potential_ev-4.114
PM7_Electronigativity_ev4.114
PM7_Back_Donation_Energy_ev-1.309
PM7_Electrophilicity_ev1.6162142857142856
OPENEYE_Name(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[[(3~{S},5~{R},8~{R},9~{R},10~{R},12~{R},13~{R},14~{R},17~{S})-17-[(1~{S})-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{R},5~{S})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-1,5-dimethyl-hex-4-enyl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESC(=C(C)C)CCC(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)(C)OC6C(C(C(C(O6)COC7C(C(C(O7)CO)O)O)O)O)O
Canonical_SMILESOC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C47H80O17/c1-22(2)10-9-14-47(8,64-42-39(58)36(55)34(53)27(62-42)21-59-40-37(56)33(52)26(20-49)60-40)23-11-16-46(7)31(23)24(50)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-41-38(57)35(54)32(51)25(19-48)61-41/h10,23-42,48-58H,9,11-21H2,1-8H3
InChI_3D1S/C47H80O17/c1-22(2)10-9-14-47(8,64-42-39(58)36(55)34(53)27(62-42)21-59-40-37(56)33(52)26(20-49)60-40)23-11-16-46(7)31(23)24(50)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-41-38(57)35(54)32(51)25(19-48)61-41/h10,23-42,48-58H,9,11-21H2,1-8H3/t23-,24+,25+,26-,27+,28-,29+,30-,31-,32+,33-,34+,35-,36-,37+,38+,39+,40+,41-,42-,44-,45+,46+,47-/m0/s1
AuxInfo1/0/N:34,35,39,40,36,37,38,41,42,1,4,3,5,46,8,7,6,9,43,44,45,2,13,15,24,26,25,10,11,14,12,18,20,19,16,17,23,21,22,28,27,29,33,30,31,32,47,60,61,51,54,56,55,52,53,59,57,58,63,49,48,50,62,64/E:(1,2)(3,4)/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s4;s5;;s3;s9;;s4s12;s5;s9s12;;;s16;s17;;s16;s17;s20;s18;s19;s20;s21;s23;s22;s8s10s11;s6s11;s7s12s31;s10s14;s2;s2;s30;s31;s32;s33;s33;;s1;s24;s26;s25;s42;s13s41s46;s24s27;s26s28;s25s29;s15;s16;s17;s18;s19;s20;s21;s22;s23;s43;s44;s14s27;s28s45;s29s47;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;/rC:10.1361,10.6951,0;9.8014,11.6374,0;4.4189,3.5689,0;7.9257,6.5634,0;1.8241,5.0887,0;5.293,4.065,0;7.9185,5.5534,0;2.695,5.5915,0;4.4297,6.5874,0;3.5553,4.0729,0;4.4283,5.5801,0;6.182,6.5759,0;7.0546,7.0803,0;1.8182,4.0831,0;5.3102,7.0863,0;;11.7904,7.4869,0;-.8675,.4975,0;12.2879,6.6194,0;11.5117,.4856,0;.8675,.4975,0;10.7904,7.4956,0;10.7464,1.1316,0;-.8675,1.5027,0;11.7802,5.7518,0;12.3598,1.0152,0;.8675,1.5027,0;11.1221,2.06,0;10.2827,6.628,0;3.5599,5.0785,0;5.3,5.0698,0;6.1747,5.5659,0;2.6832,3.5803,0;10.4502,12.3984,0;8.818,11.8187,0;4.4248,4.5766,0;5.3068,6.0697,0;6.4264,4.5981,0;3.7982,2.2316,0;2.0365,2.8176,0;7.4289,9.0608,0;9.4874,9.9341,0;-1.4725,3.1448,0;14.0069,1.6065,0;11.4731,4.029,0;8.8387,9.1731,0;8.1899,8.412,0;0,2.0104,0;12.124,1.9874,0;10.7751,5.7517,0;4.1954,8.4352,0;1.1236,-1.3417,0;11.4982,9.2123,0;-1.4629,-1.1481,0;13.6328,7.7391,0;10.2503,-.7275,0;2.5912,.7997,0;10.9717,8.4791,0;9.2023,1.9552,0;-1.8182,4.0831,0;14.9481,1.9444,0;1.2132,2.441,0;11.2976,3.0445,0;8.9509,7.7633,0;10.6278,10.6044,0;4.7378,3.1838,0;4.0954,3.1877,0;8.1016,7.0315,0;8.4173,6.4723,0;1.3314,5.0038,0;1.654,5.5589,0;5.786,4.1483,0;5.4606,3.5939,0;8.4185,5.5498,0;7.9149,5.0534,0;2.3751,5.9758,0;3.0194,5.972,0;3.937,6.5024,0;4.2614,7.0582,0;3.124,4.3259,0;3.9954,5.8304,0;6.6141,6.3244,0;6.7347,7.4645,0;1.3262,4.1724,0;5.6342,7.4672,0;-.321,-.3833,0;12.261,7.6556,0;-1.36,.5838,0;12.6693,6.2962,0;11.819,.0912,0;1.0376,.0273,0;10.3217,7.6698,0;10.4659,.7177,0;-1.3597,1.4149,0;12.2494,5.579,0;12.578,.5653,0;1.3597,1.4149,0;10.6416,2.1984,0;9.8966,6.3104,0;10.8307,12.0741,0;10.0696,12.7228,0;10.7745,12.779,0;8.9087,12.3105,0;8.7273,11.327,0;8.3263,11.9094,0;4.6758,5.0091,0;4.1739,4.1441,0;4.8573,4.3257,0;4.8068,6.0732,0;5.8068,6.0663,0;5.3102,6.5697,0;6.9103,4.7239,0;5.9425,4.4723,0;6.5522,4.1142,0;4.1836,2.5502,0;3.4129,1.913,0;4.1168,1.8462,0;1.6551,3.1409,0;2.4178,2.4942,0;1.7131,2.4362,0;7.1045,8.6803,0;7.7533,9.4413,0;7.0484,9.3851,0;9.8679,9.6097,0;9.1069,10.2584,0;-1.9417,2.9719,0;-1.0033,3.3177,0;14.1759,1.1359,0;13.8379,2.0771,0;10.9808,4.1167,0;11.9653,3.9412,0;9.2192,8.8487,0;8.4581,9.4974,0;4.3699,8.9038,0;.9521,-1.8113,0;11.8834,9.5311,0;-1.9551,-1.2359,0;14.102,7.5662,0;10.3703,-1.2129,0;2.9122,.4164,0;10.5911,8.8034,0;8.7779,1.6908,0;-2.311,4.168,0;15.3297,1.6214,0;
DuplicatesChEBI189915
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189915.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189915.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189915.sdf