CompChem-Database: details for selected entry

ChEBI187298_s0 (101731)

FormulaC51H88O7
MW813.25
InChIKeySQDYRCMAEQXKCQ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms146
Number_Heavy_Atoms58
Number_Rings5
Number_Bonds150
Rotat_Bonds27
Unbranched_Chain15
Chiral_Centers14
ONatoms7
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors3
Lipinski_HB_Acceptors7
Lipinski_Violations2
XLogP30
XLogP13.17
logP11.6572
PSA105.45
MR242.173
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-429.21394
PM7_Total_Energy_ev-9522.45032
PM7_Electronic_Energy_ev-137401.4551
PM7_Dipole_Debye2.75215
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.128
PM7_LUMO_Energy_ev1.135
PM7_COSMO_Area_square_ang782.08
PM7_COSMO_Volue_cubic_ang1131.22
PM7_Electron_Affinity_ev-1.135
PM7_Ionization_Energy_ev9.128
PM7_Energy_Gap_ev10.263
PM7_Global_Hardness_ev5.1315
PM7_Global_Softness_ev0.1948747929455325
PM7_Chemical_Potential_ev-3.9965
PM7_Electronigativity_ev3.9965
PM7_Back_Donation_Energy_ev-1.282875
PM7_Electrophilicity_ev1.5562712900711293
OPENEYE_Name[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[[(3~{S},8~{S},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 hexadecanoate
SMILESC1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C=CC(CC)C(C)C)C)C)C)OC5C(C(C(C(O5)COC(=O)CCCCCCCCCCCCCCC)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCC(=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/C51H88O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h23-25,35-37,39-44,46-49,53-55H,8-22,26-34H2,1-7H3
InChI_3D1S/C51H88O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h23-25,35-37,39-44,46-49,53-55H,8-22,26-34H2,1-7H3/b24-23+/t36-,37-,39+,40+,41-,42+,43-,44+,46-,47+,48+,49-,50+,51-/m1/s1
AuxInfo1/0/N:28,29,31,32,30,26,27,35,36,38,40,42,44,46,48,47,45,43,41,39,37,33,3,4,1,6,10,8,11,9,12,13,7,34,51,49,50,2,18,14,17,16,15,22,5,20,19,21,23,24,25,52,55,54,56,57,58,53/E:(3,4)/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s1;s2;;;s8;;s11;s9;s6;s9s14;s8s14;s10;s7s11;;s19;s19;s20;s21;s2s12s15;s13s16s17;s24;s25;;;;;;s5;s22;s28;s29;s33;s35;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46s47;s3s17s30;s4s36;s31s32s50;d5;s22s23;s19;s20;s21;s5s34;s18s23;s1;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s50;s51;s54;s55;s56;/rC:-.4945,5.3792,0;.4897,5.2024,0;.594,10.9162,0;1.3628,11.5558,0;-3.9149,.0795,0;-.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;-2.4412,-13.8786,0;3.1643,12.8804,0;1.7491,10.1002,0;.0382,13.3574,0;-.7778,12.2023,0;-4.8994,-.0961,0;-2.5903,1.1954,0;-2.6168,-12.8941,0;2.1788,12.7108,0;-4.7238,-1.0806,0;-2.7924,-11.9097,0;-4.5482,-2.065,0;-2.968,-10.9252,0;-4.3727,-3.0495,0;-3.1436,-9.9407,0;-4.1971,-4.034,0;-3.3192,-8.9563,0;-4.0215,-5.0184,0;-3.4947,-7.9718,0;-3.8459,-6.0029,0;-3.6703,-6.9874,0;.7635,9.9307,0;1.1933,12.5413,0;.2077,12.3718,0;-3.2707,-.6853,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-.8166,4.9967,0;.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;-1.949,-13.7908,0;-2.9335,-13.9664,0;-2.3534,-14.3708,0;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;-5.3916,-.1839,0;-4.9872,.3961,0;-2.5025,.7032,0;-2.6781,1.6877,0;-3.109,-12.9819,0;-2.1246,-12.8064,0;2.094,13.2036,0;2.2635,12.2181,0;-4.2316,-.9928,0;-5.2161,-1.1684,0;-3.2846,-11.9975,0;-2.3002,-11.8219,0;-4.056,-1.9772,0;-5.0405,-2.1528,0;-3.4602,-11.013,0;-2.4757,-10.8374,0;-3.8804,-2.9617,0;-4.8649,-3.1373,0;-3.6358,-10.0285,0;-2.6513,-9.853,0;-3.7048,-3.9462,0;-4.6893,-4.1218,0;-3.8114,-9.0441,0;-2.8269,-8.8685,0;-3.5293,-4.9306,0;-4.5137,-5.1062,0;-3.987,-8.0596,0;-3.0025,-7.884,0;-3.3537,-5.9151,0;-4.3381,-6.0907,0;-4.1626,-7.0751,0;-3.1781,-6.8996,0;.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;
DuplicatesChEBI187298_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187298_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187298_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187298_s0.sdf