CompChem-Database: details for selected entry

ChEBI192172_s0 (105826)

FormulaC47H74O15
MW879.09
InChIKeyHZVGDAABVDIGIT-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms136
Number_Heavy_Atoms62
Number_Rings6
Number_Bonds141
Rotat_Bonds20
Unbranched_Chain3
Chiral_Centers19
ONatoms15
HB_Donor5
HB_Acceptor8
OpenEye_HB_Donors5
OpenEye_HB_Acceptors12
Lipinski_HB_Donors5
Lipinski_HB_Acceptors15
Lipinski_Violations2
XLogP30
XLogP4.79
logP4.2765
PSA216.97
MR227.375
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-689.67854
PM7_Total_Energy_ev-11202.78046
PM7_Electronic_Energy_ev-152034.78673
PM7_Dipole_Debye5.1125
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.106
PM7_LUMO_Energy_ev0.816
PM7_COSMO_Area_square_ang781.62
PM7_COSMO_Volue_cubic_ang1089.97
PM7_Electron_Affinity_ev-0.816
PM7_Ionization_Energy_ev9.106
PM7_Energy_Gap_ev9.922
PM7_Global_Hardness_ev4.961
PM7_Global_Softness_ev0.20157226365652087
PM7_Chemical_Potential_ev-4.145
PM7_Electronigativity_ev4.145
PM7_Back_Donation_Energy_ev-1.24025
PM7_Electrophilicity_ev1.7316090505946382
OPENEYE_Name[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[[(3~{R},7~{S},8~{R},9~{R},10~{S},13~{S},14~{S},16~{R},17~{S})-3-[(2~{S},3~{S},4~{R},5~{R})-4,5-diacetoxy-3-hydroxy-tetrahydropyran-2-yl]oxy-17-[(1~{S})-1,5-dimethylhex-4-enyl]-7-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl acetate
SMILESC1=C2C(CCC(C2(C)C)OC3C(C(C(CO3)OC(=O)C)OC(=O)C)O)C4(CCC5(C(C(CC5(C4C1O)C)OC6C(C(C(C(O6)COC(=O)C)O)O)O)C(C)CCC=C(C)C)C)C
Canonical_SMILESCC(=O)OC[C@@H]1O[C@@H](O[C@@H]2C[C@@]3([C@@]([C@@H]2[C@H](CCC=C(C)C)C)(C)CC[C@]2([C@H]3[C@@H](O)C=C3[C@H]2CC[C@H](C3(C)C)O[C@@H]2OC[C@H]([C@@H]([C@@H]2O)OC(=O)C)OC(=O)C)C)C)[C@H]([C@H]([C@@H]1O)O)O
InChI1/C47H74O15/c1-23(2)13-12-14-24(3)35-31(60-43-38(54)37(53)36(52)32(61-43)21-56-25(4)48)20-47(11)41-30(51)19-29-28(45(41,9)17-18-46(35,47)10)15-16-34(44(29,7)8)62-42-39(55)40(59-27(6)50)33(22-57-42)58-26(5)49/h13,19,24,28,30-43,51-55H,12,14-18,20-22H2,1-11H3
InChI_3D1S/C47H74O15/c1-23(2)13-12-14-24(3)35-31(60-43-38(54)37(53)36(52)32(61-43)21-56-25(4)48)20-47(11)41-30(51)19-29-28(45(41,9)17-18-46(35,47)10)15-16-34(44(29,7)8)62-42-39(55)40(59-27(6)50)33(22-57-42)58-26(5)49/h13,19,24,28,30-43,51-55H,12,14-18,20-22H2,1-11H3/t24-,28+,30-,31+,32-,33+,34+,35+,36+,37-,38-,39-,40-,41+,42-,43+,45+,46-,47-/m0/s1
AuxInfo1/0/N:33,34,43,37,35,36,38,39,40,41,42,44,3,46,8,9,10,11,1,12,45,13,4,47,7,5,6,15,2,14,19,26,20,18,17,23,21,24,25,22,16,27,28,29,30,31,32,50,48,49,53,55,54,56,57,60,51,58,59,62,52,61/E:(1,2)(7,8)/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;s8;;s10;;;s1;s2s8;s14;;s9;s12s17;s13;;s20;s21;s21;s22;s23;s25;s24;s2s18;s10s15s16;s11s17;s12s16s31;s4;s4;s5;s6;s7;s29;s29;s30;s31;s32;;s3;s26;s44;s17s43s46;d5;d6;d7;s13s27;s26s28;s14;s21;s23;s24;s25;s5s20;s6s22;s7s45;s18s27;s19s28;s1;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s33;s33;s33;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;s42;s43;s43;s43;s44;s44;s45;s45;s46;s46;s47;s53;s54;s55;s56;s57;/rC:-.4945,5.3792,0;.4897,5.2024,0;3.3042,11.3824,0;4.073,12.022,0;-2.4473,-1.3237,0;.2991,-1.706,0;-7.3289,7.8318,0;2.1296,5.7998,0;2.4661,4.8522,0;1.4557,7.6831,0;1.1094,8.6341,0;-1.87,9.1597,0;-.8675,1.5027,0;-.8377,6.3237,0;1.1386,5.9706,0;-.1912,7.0929,0;-.222,9.7612,0;1.8182,4.0831,0;-1.2202,9.9331,0;-.8675,.4975,0;-5.2316,11.9045,0;;-5.5792,10.9668,0;-4.2467,12.078,0;.8675,.4975,0;-4.9354,10.1948,0;.8675,1.5027,0;-3.603,11.306,0;.8338,4.2617,0;.8033,6.9157,0;.1148,8.8112,0;-.5349,8.038,0;3.9035,13.0075,0;5.0112,11.676,0;-3.0916,-.5589,0;.9412,-2.4727,0;-6.4654,7.3274,0;-.8898,3.9588,0;.8311,3.2617,0;.1567,6.1528,0;-.8692,8.9893,0;-1.3543,7.4647,0;1.3332,11.0434,0;3.4737,10.3969,0;-6.4554,9.3274,0;2.4882,10.2274,0;1.5027,10.0578,0;-2.7875,-2.264,0;-.6859,-1.8787,0;-8.1974,7.3361,0;0,2.0104,0;-3.944,10.3605,0;-1.7041,5.8243,0;-5.2279,13.6544,0;-7.0904,11.8493,0;-2.7294,12.9498,0;2.5912,.7997,0;-1.4629,-1.1481,0;.642,-.7667,0;-7.3239,8.8318,0;1.2132,2.441,0;-2.7365,10.8067,0;-.8166,4.9967,0;2.8351,11.5554,0;2.6224,5.8847,0;2.1296,6.2998,0;2.786,4.4679,0;2.9006,5.0996,0;1.7755,7.2987,0;1.8892,7.9322,0;1.6018,8.7207,0;1.1099,9.1341,0;-2.2528,9.4814,0;-2.1916,8.7769,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.1588,6.707,0;1.3098,5.5008,0;.1306,7.4756,0;-.222,10.2612,0;2.2505,3.8319,0;-1.0503,10.4033,0;-1.36,.5838,0;-5.7236,11.9933,0;-.321,-.3833,0;-5.9021,10.5851,0;-4.4172,12.548,0;1.0376,.0273,0;-4.7677,9.7238,0;1.3597,1.4149,0;-3.2811,11.6886,0;3.4107,12.9227,0;4.3962,13.0922,0;3.8187,13.5003,0;5.1842,12.1451,0;4.8382,11.2069,0;5.4803,11.503,0;-2.7092,-.2367,0;-3.474,-.881,0;-3.4137,-.1765,0;1.3245,-2.1517,0;.5578,-2.7937,0;1.2622,-2.856,0;-6.7176,6.8957,0;-6.2132,7.7592,0;-6.0336,7.0753,0;-.9763,4.4513,0;-.8032,3.4664,0;-1.3822,3.8723,0;.3311,3.2631,0;1.3311,3.2603,0;.8297,2.7617,0;-.2247,6.4761,0;.5381,5.8295,0;-.1666,5.7714,0;-.7801,9.4813,0;-.9582,8.4973,0;-1.3612,9.0783,0;-1.0677,7.055,0;-1.6409,7.8744,0;-1.764,7.1781,0;1.8259,11.1281,0;1.2484,11.5361,0;.8404,10.9586,0;3.5585,9.9041,0;3.9665,10.4816,0;-6.2075,8.8931,0;-6.7032,9.7617,0;2.4035,10.7201,0;2.573,9.7346,0;1.5874,9.5651,0;-2.1369,6.0745,0;-5.6604,13.9054,0;-7.5246,11.6015,0;-2.7283,13.4498,0;2.9122,.4164,0;
DuplicatesChEBI192172_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192172_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192172_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192172_s0.sdf