CompChem-Database: details for selected entry

ChEBI192170_s0 (105824)

FormulaC49H76O16
MW921.13
InChIKeyUXLRAUFZYMHXTO-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms65
Number_Rings6
Number_Bonds146
Rotat_Bonds21
Unbranched_Chain3
Chiral_Centers19
ONatoms16
HB_Donor4
HB_Acceptor8
OpenEye_HB_Donors4
OpenEye_HB_Acceptors12
Lipinski_HB_Donors4
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP5.49
logP4.8473
PSA223.04
MR237.112
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-725.25655
PM7_Total_Energy_ev-11770.61418
PM7_Electronic_Energy_ev-160823.53768
PM7_Dipole_Debye4.91792
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.91
PM7_LUMO_Energy_ev0.651
PM7_COSMO_Area_square_ang820.83
PM7_COSMO_Volue_cubic_ang1154.34
PM7_Electron_Affinity_ev-0.651
PM7_Ionization_Energy_ev8.91
PM7_Energy_Gap_ev9.561
PM7_Global_Hardness_ev4.7805
PM7_Global_Softness_ev0.20918313983892897
PM7_Chemical_Potential_ev-4.1295
PM7_Electronigativity_ev4.1295
PM7_Back_Donation_Energy_ev-1.195125
PM7_Electrophilicity_ev1.783576011923439
OPENEYE_Name[(2~{S},3~{S},4~{R},5~{S},6~{R})-3-acetoxy-6-[[(3~{R},7~{S},8~{R},9~{R},10~{S},13~{S},14~{R},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]-4,5-dihydroxy-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)OC(=O)C)O)O)C(C)CCC=C(C)C)C)C
Canonical_SMILESCC(=CCC[C@@H]([C@@H]1[C@H](O[C@@H]2O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]2O)O)OC(=O)C)C[C@]2([C@@]1(C)CC[C@]1([C@H]2[C@@H](O)C=C2[C@H]1CC[C@H](C2(C)C)O[C@@H]1OC[C@H]([C@@H]([C@@H]1O)OC(=O)C)OC(=O)C)C)C)C)C
InChI1/C49H76O16/c1-24(2)14-13-15-25(3)37-33(63-45-39(56)38(55)41(61-28(6)52)35(64-45)22-58-26(4)50)21-49(12)43-32(54)20-31-30(47(43,10)18-19-48(37,49)11)16-17-36(46(31,8)9)65-44-40(57)42(62-29(7)53)34(23-59-44)60-27(5)51/h14,20,25,30,32-45,54-57H,13,15-19,21-23H2,1-12H3
InChI_3D1S/C49H76O16/c1-24(2)14-13-15-25(3)37-33(63-45-39(56)38(55)41(61-28(6)52)35(64-45)22-58-26(4)50)21-49(12)43-32(54)20-31-30(47(43,10)18-19-48(37,49)11)16-17-36(46(31,8)9)65-44-40(57)42(62-29(7)53)34(23-59-44)60-27(5)51/h14,20,25,30,32-45,54-57H,13,15-19,21-23H2,1-12H3/t25-,30+,32-,33+,34+,35-,36+,37+,38+,39-,40-,41+,42-,43+,44-,45+,47+,48-,49+/m0/s1
AuxInfo1/0/N:34,35,45,39,36,38,37,40,41,42,43,44,46,3,48,9,10,11,12,1,13,47,14,4,49,8,5,7,6,16,2,15,20,21,27,19,18,22,25,26,24,23,17,28,29,30,31,32,33,53,50,52,51,56,57,58,59,63,54,60,62,61,65,55,64/E:(1,2)(8,9)/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;s9;;s11;;;s1;s2s9;s15;;s10;s13s18;s14;;s21;s22;s22;s23;s24;s26;s25;s2s19;s11s16s17;s12s18;s13s17s32;s4;s4;s5;s6;s7;s8;s30;s30;s31;s32;s33;;s3;s27;s46;s18s45s48;d5;d6;d7;d8;s14s28;s27s29;s15;s22;s25;s26;s5s21;s6s23;s7s24;s8s47;s19s28;s20s29;s1;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;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;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s49;s56;s57;s58;s59;/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;-1.0022,16.8164,0;-4.3592,15.5792,0;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;.0179,14.2278,0;;-.9661,14.4058,0;.3613,13.2886,0;.8675,.4975,0;-1.6134,13.6367,0;.8675,1.5027,0;-.286,12.5195,0;.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;-.657,17.755,0;-4.9994,16.3474,0;-.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;-2.7337,14.9812,0;2.4882,10.2274,0;1.5027,10.0578,0;-2.7875,-2.264,0;-.6859,-1.8787,0;-1.9876,16.6461,0;-4.7045,14.6406,0;0,2.0104,0;-1.2766,12.6897,0;-1.7041,5.8243,0;1.7415,14.5308,0;1.0037,12.5222,0;2.5912,.7997,0;-1.4629,-1.1481,0;.642,-.7667,0;-.362,16.0482,0;-3.3738,15.7494,0;1.2132,2.441,0;-.6257,11.579,0;-.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;-1.6534,10.1827,0;-1.36,.5838,0;.0191,14.7278,0;-.321,-.3833,0;-1.3986,14.6569,0;.7942,13.5388,0;1.0376,.0273,0;-2.0478,13.3891,0;1.3597,1.4149,0;.1472,12.2697,0;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;-1.1262,17.9276,0;-.1877,17.5823,0;-.4843,18.2242,0;-5.3835,16.0273,0;-4.6152,16.6675,0;-5.3194,16.7315,0;-.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;-3.1178,14.6611,0;-2.3495,15.3012,0;2.4035,10.7201,0;2.573,9.7346,0;1.5874,9.5651,0;-2.1369,6.0745,0;1.9127,15.0006,0;1.4961,12.6088,0;2.9122,.4164,0;
DuplicatesChEBI192170_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192170_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192170_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192170_s0.sdf