CompChem-Database: details for selected entry

ChEBI185154_s0_t0 (99814)

FormulaC53H80O6
MW813.21
InChIKeyFZUKKDKRGHPYJO-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms139
Number_Heavy_Atoms59
Number_Rings2
Number_Bonds140
Rotat_Bonds28
Unbranched_Chain12
Chiral_Centers3
ONatoms6
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP12.3
logP12.7555
PSA104.06
MR252.405
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-274.13508
PM7_Total_Energy_ev-9361.98552
PM7_Electronic_Energy_ev-117206.19224
PM7_Dipole_Debye7.71867
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.13
PM7_LUMO_Energy_ev-1.093
PM7_COSMO_Area_square_ang861.35
PM7_COSMO_Volue_cubic_ang1170.27
PM7_Electron_Affinity_ev1.093
PM7_Ionization_Energy_ev8.13
PM7_Energy_Gap_ev7.037
PM7_Global_Hardness_ev3.5185
PM7_Global_Softness_ev0.28421202216853775
PM7_Chemical_Potential_ev-4.6115
PM7_Electronigativity_ev4.6115
PM7_Back_Donation_Energy_ev-0.879625
PM7_Electrophilicity_ev3.0220168040358106
OPENEYE_Name[(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E})-17-[(1~{R},4~{R})-1,4-dihydroxy-2,6,6-trimethyl-cyclohex-2-en-1-yl]-2-[2-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]acetyl]-6,11,15-trimethyl-heptadeca-2,4,6,8,10,12,14,16-octaenyl] tridecanoate
SMILESC1=C(C(C(CC1O)(C)C)(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C(=O)CC2=C(CC(CC2(C)C)O)C)COC(=O)CCCCCCCCCCCC)C)C)C)O)C
Canonical_SMILESCCCCCCCCCCCCC(=O)OC/C(=CC=CC(=CC=CC=C(C=CC=C(C=C[C@]1(O)C(=C[C@@H](CC1(C)C)O)C)/C)/C)C)/C(=O)CC1=C(C)C[C@H](CC1(C)C)O
InChI1/C53H80O6/c1-11-12-13-14-15-16-17-18-19-20-31-50(57)59-39-45(49(56)36-48-43(5)34-46(54)37-51(48,7)8)30-24-29-41(3)26-22-21-25-40(2)27-23-28-42(4)32-33-53(58)44(6)35-47(55)38-52(53,9)10/h21-30,32-33,35,46-47,54-55,58H,11-20,31,34,36-39H2,1-10H3
InChI_3D1S/C53H80O6/c1-11-12-13-14-15-16-17-18-19-20-31-50(57)59-39-45(49(56)36-48-43(5)34-46(54)37-51(48,7)8)30-24-29-41(3)26-22-21-25-40(2)27-23-28-42(4)32-33-53(58)44(6)35-47(55)38-52(53,9)10/h21-30,32-33,35,46-47,54-55,58H,11-20,31,34,36-39H2,1-10H3/b22-21+,27-23+,29-24+,33-32+,40-25+,41-26+,42-28+,45-30+/t46-,47+,53+/m1/s1
AuxInfo1/0/N:40,33,34,35,32,31,36,37,38,39,44,46,48,50,52,53,51,49,47,45,5,6,7,8,11,12,9,13,10,14,43,15,16,23,1,41,25,24,42,17,18,19,3,2,20,27,26,4,21,22,29,30,28,57,56,54,55,58,59/E:(7,8)(9,10)/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;w5;;;w7;w8;s5;s6;s7;s8;;w15;s9w11;s10w12;w13s15;w14;s20;;s3;;;s1s24;s23s25;s2s16;s4s25;s24s28;s2;s3;s17;s18;s19;s29;s29;s30;s30;;s4s21;s20;s22;s40;s43;s44;s45;s46;s47;s48;s49;s50;s51s52;d21;d22;s26;s27;s28;s22s42;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s24;s24;s25;s25;s26;s27;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;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;s56;s57;s58;/rC:;-.8675,.4975,0;-15.1743,2.6889,0;-15.8175,3.4547,0;-8.367,3.6839,0;-9.0113,4.4487,0;-5.1095,2.5055,0;-12.2688,5.6271,0;-5.7538,3.2703,0;-11.6245,4.8623,0;-7.3825,3.8595,0;-9.9958,4.2731,0;-4.125,2.6811,0;-13.2533,5.4515,0;-2.4963,2.0919,0;-1.852,1.3271,0;-6.7382,3.0947,0;-10.64,5.0379,0;-3.4807,1.9163,0;-13.8976,6.2162,0;-14.882,6.0407,0;-13.8615,8.8618,0;-15.5104,1.7471,0;.8675,1.5027,0;-17.1529,2.3331,0;.8675,.4975,0;-16.4997,1.5691,0;-.8675,1.5027,0;-16.8068,3.2767,0;0,2.0104,0;-2.3818,-.3797,0;-14.1901,2.8659,0;-7.0784,2.1543,0;-10.2999,5.9782,0;-3.8209,.9759,0;-16.8083,4.2767,0;-18.5301,3.5815,0;-.6443,2.7752,0;1.1275,3.3488,0;-9.7795,20.1461,0;-15.2222,5.1003,0;-13.5574,7.1566,0;-13.5213,9.8021,0;-10.1196,19.2058,0;-13.1812,10.7425,0;-10.4598,18.2654,0;-12.841,11.6828,0;-10.8,17.325,0;-12.5008,12.6232,0;-11.1401,16.3847,0;-12.1607,13.5636,0;-11.4803,15.4443,0;-11.8205,14.5039,0;-15.5263,6.8054,0;-14.846,8.6862,0;2.5912,.7997,0;-18.0088,.683,0;-1.4725,3.1448,0;-13.2172,8.097,0;0,-.5,0;-8.5371,3.2137,0;-8.8412,4.9188,0;-5.2796,2.0353,0;-12.0987,6.0972,0;-5.5837,3.7405,0;-11.7946,4.3921,0;-7.2124,4.3297,0;-10.1658,3.8029,0;-3.9549,3.1513,0;-13.4234,4.9813,0;-2.3262,2.5621,0;-2.0221,.8569,0;-15.5082,1.2471,0;-15.0175,1.6629,0;1.0404,1.9719,0;1.3597,1.4149,0;-17.5863,2.5824,0;-17.4723,1.9483,0;1.0376,.0273,0;-16.3262,1.1002,0;-2.6324,.053,0;-2.1311,-.8123,0;-2.8144,-.6303,0;-14.1016,2.3738,0;-14.2786,3.358,0;-13.698,2.9544,0;-6.6082,1.9842,0;-7.5486,2.3244,0;-7.2485,1.6842,0;-10.7701,6.1483,0;-9.8297,5.8081,0;-10.1298,6.4484,0;-3.3507,.8059,0;-3.991,.5058,0;-4.2911,1.146,0;-16.3083,4.2775,0;-17.3083,4.276,0;-16.809,4.7767,0;-18.443,4.0739,0;-18.6172,3.0891,0;-19.0224,3.6686,0;-.2619,3.0973,0;-1.0267,2.453,0;-.9664,3.1576,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-10.2496,20.3162,0;-9.3093,19.976,0;-9.6094,20.6163,0;-15.6924,5.2704,0;-14.752,4.9302,0;-14.0276,7.3267,0;-13.0872,6.9865,0;-13.9915,9.9722,0;-13.0512,9.632,0;-9.6494,19.0357,0;-10.5898,19.3758,0;-13.6514,10.9126,0;-12.711,10.5724,0;-9.9896,18.0953,0;-10.93,18.4355,0;-13.3112,11.8529,0;-12.3708,11.5128,0;-10.3298,17.1549,0;-11.2702,17.4951,0;-12.971,12.7933,0;-12.0306,12.4531,0;-10.67,16.2146,0;-11.6103,16.5548,0;-12.6308,13.7337,0;-11.6905,13.3935,0;-11.0101,15.2742,0;-11.9505,15.6144,0;-12.2907,14.674,0;-11.3503,14.3339,0;2.9122,.4164,0;-18.0051,.183,0;-1.9652,3.2297,0;
DuplicatesChEBI185154_s0_t0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185154_s0_t0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185154_s0_t0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185154_s0_t0.sdf