CompChem-Database: details for selected entry

ChEBI184323_s0 (99060)

FormulaC56H100O2
MW805.4
InChIKeyFCEBVFZAUVYHIN-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms158
Number_Heavy_Atoms58
Number_Rings5
Number_Bonds162
Rotat_Bonds26
Unbranched_Chain25
Chiral_Centers10
ONatoms2
HB_Donor0
HB_Acceptor1
OpenEye_HB_Donors0
OpenEye_HB_Acceptors1
Lipinski_HB_Donors0
Lipinski_HB_Acceptors2
Lipinski_Violations2
XLogP30
XLogP20.83
logP17.958
PSA26.3
MR260.247
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-283.07637
PM7_Total_Energy_ev-8823.67441
PM7_Electronic_Energy_ev-141236.40578
PM7_Dipole_Debye2.09324
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.934
PM7_LUMO_Energy_ev1.26
PM7_COSMO_Area_square_ang769.22
PM7_COSMO_Volue_cubic_ang1200.25
PM7_Electron_Affinity_ev-1.26
PM7_Ionization_Energy_ev8.934
PM7_Energy_Gap_ev10.194
PM7_Global_Hardness_ev5.097
PM7_Global_Softness_ev0.19619383951343927
PM7_Chemical_Potential_ev-3.837
PM7_Electronigativity_ev3.837
PM7_Back_Donation_Energy_ev-1.27425
PM7_Electrophilicity_ev1.444238669805768
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] hexacosanoate
SMILESC1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C)C)C)C)C)C
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=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/C56H100O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-50(57)58-49-38-40-54(7)47(52(49,4)5)37-41-56(9)48(54)35-34-46-51-45(3)44(2)36-39-53(51,6)42-43-55(46,56)8/h34,44-45,47-49,51H,10-33,35-43H2,1-9H3
InChI_3D1S/C56H100O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-50(57)58-49-38-40-54(7)47(52(49,4)5)37-41-56(9)48(54)35-34-46-51-45(3)44(2)36-39-53(51,6)42-43-55(46,56)8/h34,44-45,47-49,51H,10-33,35-43H2,1-9H3/t44-,45-,47-,48-,49+,51-,53-,54+,55-,56-/m0/s1
AuxInfo1/0/N:32,24,25,30,31,27,28,26,29,34,36,38,40,42,44,46,48,50,52,54,56,55,53,51,49,47,45,43,41,39,37,35,33,1,4,6,5,7,10,11,9,12,8,16,17,2,15,14,18,3,13,23,20,21,19,22,57,58/E:(4,5)/rA:158cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s54s55;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;/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;16.8394,29.5221,0;8.8916,6.8763,0;16.5083,28.5786,0;9.2228,7.8199,0;16.1771,27.635,0;9.5539,8.7635,0;15.846,26.6914,0;9.8851,9.7071,0;15.5148,25.7478,0;10.2163,10.6506,0;15.1836,24.8043,0;10.5474,11.5942,0;14.8525,23.8607,0;10.8786,12.5378,0;14.5213,22.9171,0;11.2097,13.4814,0;14.1902,21.9735,0;11.5409,14.4249,0;13.859,21.03,0;11.8721,15.3685,0;13.5278,20.0864,0;12.2032,16.3121,0;13.1967,19.1428,0;12.5344,17.2557,0;12.8655,18.1992,0;9.212,5.1742,0;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;17.3112,29.3565,0;16.3676,29.6877,0;17.005,29.9939,0;9.3634,6.7107,0;8.4198,7.0419,0;16.0365,28.7441,0;16.9801,28.413,0;9.6946,7.6543,0;8.751,7.9855,0;15.7053,27.8006,0;16.6489,27.4694,0;10.0257,8.5979,0;9.0822,8.9291,0;15.3742,26.857,0;16.3177,26.5258,0;10.3569,9.5415,0;9.4133,9.8726,0;15.043,25.9134,0;15.9866,25.5822,0;10.688,10.485,0;9.7445,10.8162,0;14.7119,24.9698,0;15.6554,24.6387,0;11.0192,11.4286,0;10.0756,11.7598,0;14.3807,24.0263,0;15.3243,23.6951,0;11.3504,12.3722,0;10.4068,12.7034,0;14.0495,23.0827,0;14.9931,22.7515,0;11.6815,13.3158,0;10.7379,13.6469,0;13.7184,22.1391,0;14.6619,21.8079,0;12.0127,14.2593,0;11.0691,14.5905,0;13.3872,21.1955,0;14.3308,20.8644,0;12.3438,15.2029,0;11.4003,15.5341,0;13.0561,20.252,0;13.9996,19.9208,0;12.675,16.1465,0;11.7314,16.4777,0;12.7249,19.3084,0;13.6685,18.9772,0;13.0062,17.0901,0;12.0626,17.4212,0;12.3937,18.3648,0;13.3373,18.0336,0;
DuplicatesChEBI184323_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184323_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184323_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184323_s0.sdf