CompChem-Database: details for selected entry

ChEBI185833_s0 (100421)

FormulaC53H86O7
MW835.26
InChIKeyDDXQYFMGXLOHIZ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms146
Number_Heavy_Atoms60
Number_Rings5
Number_Bonds150
Rotat_Bonds26
Unbranched_Chain17
Chiral_Centers14
ONatoms7
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors3
Lipinski_HB_Acceptors7
Lipinski_Violations2
XLogP30
XLogP11.79
logP11.7654
PSA105.45
MR250.365
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-366.61958
PM7_Total_Energy_ev-9739.19943
PM7_Electronic_Energy_ev-141712.08722
PM7_Dipole_Debye3.20601
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.182
PM7_LUMO_Energy_ev1.023
PM7_COSMO_Area_square_ang810.65
PM7_COSMO_Volue_cubic_ang1172.89
PM7_Electron_Affinity_ev-1.023
PM7_Ionization_Energy_ev9.182
PM7_Energy_Gap_ev10.205
PM7_Global_Hardness_ev5.1025
PM7_Global_Softness_ev0.19598236158745713
PM7_Chemical_Potential_ev-4.0795
PM7_Electronigativity_ev4.0795
PM7_Back_Donation_Energy_ev-1.275625
PM7_Electrophilicity_ev1.63080061244488
OPENEYE_Name[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[[(3~{S},8~{R},9~{R},10~{R},13~{R},14~{S},17~{R})-17-[(~{E},1~{R},4~{S})-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
SMILESC1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C=CC(CC)C(C)C)C)C)C)OC5C(C(C(C(O5)COC(=O)CCCCCCCC=CCC=CCC=CCC)O)O)O
Canonical_SMILESCC/C=CC/C=CC/C=CCCCCCCCC(=O)OC[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](/C=C/[C@H](C(C)C)CC)C)C)C2)C)[C@H]([C@H]([C@@H]1O)O)O
InChI1/C53H86O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h10-11,13-14,16-17,25-27,37-39,41-46,48-51,55-57H,8-9,12,15,18-24,28-36H2,1-7H3
InChI_3D1S/C53H86O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h10-11,13-14,16-17,25-27,37-39,41-46,48-51,55-57H,8-9,12,15,18-24,28-36H2,1-7H3/b11-10-,14-13-,17-16-,26-25+/t38-,39-,41+,42-,43-,44+,45-,46+,48-,49+,50+,51-,52+,53-/m1/s1
AuxInfo1/0/N:34,35,37,38,36,32,33,41,45,7,5,39,3,4,40,6,8,42,46,48,50,49,47,43,9,10,1,12,16,14,17,15,18,19,13,44,53,51,52,2,24,20,23,22,21,28,11,26,25,27,29,30,31,54,57,56,58,59,60,55/E:(3,4)/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;;w5;w6;;w9;;s1;s2;;;s14;;s17;s15;s12;s15s20;s14s20;s16;s13s17;;s25;s25;s26;s27;s2s18s21;s19s22s23;s30;s31;;;;;;s3s5;s4s6;s7s34;s8;s11;s28;s35;s42;s43;s46;s47;s48s49;s9s23s36;s10s45;s37s38s52;d11;s28s29;s25;s26;s27;s11s44;s24s29;s1;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s52;s53;s56;s57;s58;/rC:-.4945,5.3792,0;.4897,5.2024,0;-14.3098,-.0151,0;-13.6655,-.7799,0;-15.1187,-1.1752,0;-11.6966,-.4287,0;-15.8835,-1.8195,0;-11.0523,-1.1935,0;.594,10.9162,0;1.3628,11.5558,0;-3.1766,.2112,0;-.8377,6.3237,0;.8338,4.2617,0;-1.87,9.1597,0;1.4557,7.6831,0;-1.2202,9.9331,0;2.4661,4.8522,0;2.1296,5.7998,0;1.1094,8.6341,0;-.1912,7.0929,0;.8033,6.9157,0;-.5349,8.038,0;-.222,9.7612,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.1386,5.9706,0;.1149,8.8112,0;1.4809,5.031,0;-.8692,8.9893,0;-15.5323,-3.7884,0;3.1643,12.8804,0;1.7491,10.1002,0;.0382,13.3574,0;-.7778,12.2023,0;-15.2943,-.1907,0;-12.6811,-.6043,0;-15.7079,-2.8039,0;-10.0679,-1.0179,0;-4.1611,.0356,0;-1.852,1.3271,0;2.1788,12.7108,0;-9.0834,-.8423,0;-5.1455,-.14,0;-8.0989,-.6668,0;-6.13,-.3156,0;-7.1145,-.4912,0;.7635,9.9307,0;1.1933,12.5413,0;.2077,12.3718,0;-2.5323,-.5536,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.8364,1.1515,0;1.2132,2.441,0;-.8166,4.9967,0;-14.1397,.4551,0;-13.8356,-1.2501,0;-14.6485,-1.3453,0;-11.5265,.0414,0;-16.3537,-1.6494,0;-11.2224,-1.6637,0;.1249,11.0892,0;1.8319,11.3828,0;-1.1588,6.707,0;-1.2709,6.074,0;.3413,4.1752,0;.8324,3.7617,0;-2.2528,9.4814,0;-2.1916,8.7769,0;1.7755,7.2987,0;1.8892,7.9322,0;-1.0503,10.4033,0;-1.6534,10.1827,0;2.786,4.4679,0;2.9006,5.0996,0;2.6224,5.8847,0;2.1296,6.2998,0;1.6018,8.7207,0;1.1099,9.1341,0;.1306,7.4756,0;.48,6.5342,0;-.9446,7.7514,0;-.222,10.2612,0;2.2505,3.8319,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0112,4.8598,0;1.9507,5.2021,0;1.6521,4.5612,0;-.7801,9.4813,0;-.9582,8.4973,0;-1.3612,9.0783,0;-15.0401,-3.7006,0;-16.0246,-3.8762,0;-15.4445,-4.2806,0;3.2491,12.3876,0;3.0796,13.3731,0;3.6571,12.9651,0;1.8338,9.6075,0;1.6643,10.593,0;2.2418,10.185,0;.531,13.4421,0;-.4545,13.2726,0;-.0465,13.8501,0;-.8626,12.6951,0;-.693,11.7096,0;-1.2706,12.1176,0;-15.7865,-.2785,0;-15.3821,.3015,0;-12.7689,-.1121,0;-12.5933,-1.0966,0;-15.2157,-2.7161,0;-16.2001,-2.8917,0;-10.1556,-.5257,0;-9.9801,-1.5102,0;-4.0733,-.4567,0;-4.2489,.5278,0;-1.7642,.8349,0;-1.9398,1.8193,0;2.094,13.2036,0;2.2635,12.2181,0;-9.1712,-.3501,0;-8.9956,-1.3346,0;-5.0577,-.6322,0;-5.2333,.3522,0;-8.1867,-.1745,0;-8.0111,-1.159,0;-6.0422,-.8078,0;-6.2178,.1766,0;-7.2022,.0011,0;-7.0267,-.9834,0;.8483,9.438,0;1.1085,13.0341,0;.2925,11.8791,0;.9521,-1.8113,0;-1.1407,-1.5305,0;2.9122,.4164,0;
DuplicatesChEBI185833_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185833_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185833_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185833_s0.sdf