CompChem-Database: details for selected entry

ChEBI185292_s0 (99931)

FormulaC64H116O2
MW917.62
InChIKeyJQGZKTFAYYVRDZ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms182
Number_Heavy_Atoms66
Number_Rings5
Number_Bonds186
Rotat_Bonds34
Unbranched_Chain33
Chiral_Centers10
ONatoms2
HB_Donor0
HB_Acceptor1
OpenEye_HB_Donors0
OpenEye_HB_Acceptors1
Lipinski_HB_Donors0
Lipinski_HB_Acceptors2
Lipinski_Violations2
XLogP30
XLogP24.78
logP21.0788
PSA26.3
MR298.703
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-323.73147
PM7_Total_Energy_ev-10023.18241
PM7_Electronic_Energy_ev-171647.49995
PM7_Dipole_Debye2.1488
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.921
PM7_LUMO_Energy_ev1.231
PM7_COSMO_Area_square_ang883.36
PM7_COSMO_Volue_cubic_ang1375.85
PM7_Electron_Affinity_ev-1.231
PM7_Ionization_Energy_ev8.921
PM7_Energy_Gap_ev10.152
PM7_Global_Hardness_ev5.076
PM7_Global_Softness_ev0.19700551615445233
PM7_Chemical_Potential_ev-3.845
PM7_Electronigativity_ev3.845
PM7_Back_Donation_Energy_ev-1.269
PM7_Electrophilicity_ev1.4562672379826636
OPENEYE_Name[(3~{R},4~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{S},11~{S},12~{S},12~{a}~{R},14~{a}~{S},14~{b}~{S})-4,4,6~{a},6~{b},8~{a},11,12,14~{b}-octamethyl-2,3,4~{a},5,6,7,8,9,10,11,12,12~{a},14,14~{a}-tetradecahydro-1~{H}-picen-3-yl] tetratriacontanoate
SMILESC1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C)C)C)C)C)C
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@@]2([C@H](C1(C)C)CC[C@]1([C@H]2CC=C2[C@]1(C)CC[C@]1([C@H]2[C@@H](C)[C@@H](C)CC1)C)C)C
InChI1/C64H116O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-58(65)66-57-46-48-62(7)55(60(57,4)5)45-49-64(9)56(62)43-42-54-59-53(3)52(2)44-47-61(59,6)50-51-63(54,64)8/h42,52-53,55-57,59H,10-41,43-51H2,1-9H3
InChI_3D1S/C64H116O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-58(65)66-57-46-48-62(7)55(60(57,4)5)45-49-64(9)56(62)43-42-54-59-53(3)52(2)44-47-61(59,6)50-51-63(54,64)8/h42,52-53,55-57,59H,10-41,43-51H2,1-9H3/t52-,53-,55-,56-,57+,59-,61-,62+,63-,64-/m0/s1
AuxInfo1/0/N:32,24,25,30,31,27,28,26,29,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,63,61,59,57,55,53,51,49,47,45,43,41,39,37,35,33,1,4,6,5,7,10,11,9,12,8,16,17,2,15,14,18,3,13,23,20,21,19,22,65,66/E:(4,5)/rA:182cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;;s5;s6;s7;s8;s2;s4;s5;s6;s13s16;s7;s2s8;s10s12s13;s11s14s15;s9s14s19;s15s18;s16;s17;s19;s20;s21;s22;s23;s23;;s3;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62s63;d3;s3s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;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;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;/rC:2.6401,2.5522,0;2.6493,1.5422,0;8.5605,5.9328,0;3.5105,3.0678,0;6.1565,1.5628,0;;6.1179,4.5898,0;3.5418,.0098,0;5.281,1.0517,0;.8855,-.5114,0;5.2574,4.0777,0;2.6562,-.5039,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;.0015,1.0247,0;.8832,1.536,0;6.9982,4.0965,0;3.5317,1.0396,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;7.0072,3.0915,0;-1.722,.7214,0;1.5234,2.3042,0;3.524,2.0396,0;.9027,.5026,0;6.1298,3.586,0;5.2662,2.057,0;8.7278,3.411,0;7.3578,2.155,0;30.0626,-19.1004,0;9.212,5.1742,0;29.411,-18.3418,0;9.8636,4.4156,0;28.7594,-17.5832,0;10.5152,3.657,0;28.1079,-16.8247,0;11.1668,2.8984,0;27.4563,-16.0661,0;11.8184,2.1399,0;26.8047,-15.3075,0;12.4699,1.3813,0;26.1531,-14.5489,0;13.1215,.6227,0;25.5015,-13.7903,0;13.7731,-.1359,0;24.85,-13.0318,0;14.4247,-.8945,0;24.1984,-12.2732,0;15.0763,-1.653,0;23.5468,-11.5146,0;15.7278,-2.4116,0;22.8952,-10.756,0;16.3794,-3.1702,0;22.2436,-9.9974,0;17.031,-3.9288,0;21.5921,-9.2389,0;17.6826,-4.6874,0;20.9405,-8.4803,0;18.3342,-5.4459,0;20.2889,-7.7217,0;18.9857,-6.2045,0;19.6373,-6.9631,0;8.8916,6.8763,0;7.5777,5.7478,0;2.2046,2.7978,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;-.1713,-.4697,0;-.4923,.0873,0;5.7915,4.9686,0;6.4343,4.977,0;4.0336,.1002,0;3.715,-.4593,0;5.6042,.6702,0;4.9615,.6671,0;1.2081,-.8934,0;.5647,-.8949,0;4.7661,3.985,0;5.0805,4.5454,0;2.9784,-.8863,0;2.3356,-.8876,0;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;-.1699,1.4944,0;.5608,1.9182,0;7.4915,4.0147,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2145,.6347,0;1.9075,1.9841,0;1.1393,2.6243,0;1.8435,2.6883,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;.654,.0688,0;.469,.7513,0;1.1515,.9363,0;5.8757,4.0166,0;6.3839,3.1554,0;6.5604,3.8401,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;7.826,2.3303,0;6.8895,1.9797,0;7.5331,1.6867,0;30.4419,-18.7746,0;29.6833,-19.4262,0;30.3884,-19.4797,0;9.5913,5.5,0;8.8328,4.8484,0;29.0317,-18.6676,0;29.7903,-18.016,0;10.2429,4.7414,0;9.4843,4.0898,0;28.3801,-17.909,0;29.1387,-17.2574,0;10.8945,3.9828,0;10.1359,3.3312,0;27.7286,-17.1504,0;28.4871,-16.4989,0;11.5461,3.2242,0;10.7875,2.5726,0;27.077,-16.3919,0;27.8356,-15.7403,0;12.1977,2.4656,0;11.4391,1.8141,0;26.4254,-15.6333,0;27.184,-14.9817,0;12.8492,1.7071,0;12.0907,1.0555,0;25.7738,-14.8747,0;26.5324,-14.2231,0;13.5008,.9485,0;12.7422,.2969,0;25.1222,-14.1161,0;25.8808,-13.4645,0;14.1524,.1899,0;13.3938,-.4617,0;24.4707,-13.3575,0;25.2292,-12.706,0;14.804,-.5687,0;14.0454,-1.2203,0;23.8191,-12.599,0;24.5777,-11.9474,0;15.4556,-1.3273,0;14.697,-1.9788,0;23.1675,-11.8404,0;23.9261,-11.1888,0;16.1071,-2.0858,0;15.3486,-2.7374,0;22.5159,-11.0818,0;23.2745,-10.4302,0;16.7587,-2.8444,0;16.0001,-3.496,0;21.8643,-10.3232,0;22.6229,-9.6716,0;17.4103,-3.603,0;16.6517,-4.2546,0;21.2128,-9.5646,0;21.9713,-8.9131,0;18.0619,-4.3616,0;17.3033,-5.0132,0;20.5612,-8.8061,0;21.3198,-8.1545,0;18.7135,-5.1202,0;17.9549,-5.7717,0;19.9096,-8.0475,0;20.6682,-7.3959,0;19.365,-5.8787,0;18.6065,-6.5303,0;19.258,-7.2889,0;20.0166,-6.6373,0;
DuplicatesChEBI185292_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185292_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185292_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185292_s0.sdf