CompChem-Database: details for selected entry

ChEBI183534_s0 (98347)

FormulaC42H77O13P
MW821.04
InChIKeyNJOYNYZMKBONBR-VQOIMOGQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms56
Number_Rings1
Number_Bonds133
Rotat_Bonds43
Unbranched_Chain16
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP8.23
logP7.6664
PSA219.32
MR221.32
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-749.53667
PM7_Total_Energy_ev-10218.5227
PM7_Electronic_Energy_ev-141786.51845
PM7_Dipole_Debye8.59983
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.441
PM7_LUMO_Energy_ev-0.451
PM7_COSMO_Area_square_ang722.41
PM7_COSMO_Volue_cubic_ang1116.92
PM7_Electron_Affinity_ev0.451
PM7_Ionization_Energy_ev9.441
PM7_Energy_Gap_ev8.99
PM7_Global_Hardness_ev4.495
PM7_Global_Softness_ev0.22246941045606228
PM7_Chemical_Potential_ev-4.946
PM7_Electronigativity_ev4.946
PM7_Back_Donation_Energy_ev-1.12375
PM7_Electrophilicity_ev2.721125250278087
OPENEYE_Name[(1~{R})-1-[[(~{Z})-hexadec-9-enoyl]oxymethyl]-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] (~{Z})-heptadec-9-enoate
SMILESC(=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCC)CCCCCC
Canonical_SMILESCCCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O)COC(=O)CCCCCCC/C=CCCCCCC
InChI1/C42H77O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(44)54-34(33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49)32-52-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14-17,34,37-42,45-49H,3-13,18-33H2,1-2H3,(H,50,51)/f/h50H
InChI_3D1S/C42H77O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(44)54-34(33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49)32-52-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14-17,34,37-42,45-49H,3-13,18-33H2,1-2H3,(H,50,51)/b16-14-,17-15-/t34-,37-,38-,39+,40+,41-,42-/m1/s1
AuxInfo1/1/N:14,13,22,21,30,29,37,31,32,23,24,15,16,1,3,2,4,17,18,25,26,33,34,38,39,35,36,27,28,19,20,40,41,42,5,6,7,8,9,10,11,12,43,44,46,47,48,49,50,45,51,52,55,53,54,56/E:(38,39)(40,41)(46,47)(48,49)(50,51)/F:14,13,22,21,30,29,37,31,32,23,24,15,16,1,3,2,4,17,18,25,26,33,34,38,39,35,36,27,28,19,20,40,41,42,5,6,7,8,9,10,11,12,43,44,46,47,48,49,50,51,45,52,55,53,54,56/E:(38,39)(40,41)(46,47)(48,49)/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s7;s7;s8;s9;s10s11;;;s1;s3;s2;s4;s5;s6;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s29;s24;s25;s26;s27;s28;s30s32;s33s35;s34s36;;;s40s41;d5;d6;;s7;s8;s9;s10;s11;;s5s40;s6s42;s12;s41;d45s51s54s55;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s46;s47;s48;s49;s50;s51;/rC:9.4183,12.5601,0;8.4779,12.9002,0;7.4487,-2.1749,0;7.7889,-1.2346,0;2.3597,7.7459,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;14.007,16.4258,0;4.9134,-6.926,0;10.1831,13.2044,0;8.093,-2.9397,0;7.7132,12.2559,0;7.1446,-.4698,0;3.1245,8.3902,0;3.2788,4.1189,0;13.2422,15.7815,0;5.6782,-6.2817,0;10.9479,13.8487,0;8.7373,-3.7045,0;6.9484,11.6116,0;6.5003,.295,0;3.8893,9.0345,0;3.9231,3.3541,0;12.4774,15.1372,0;6.4429,-5.6374,0;11.7126,14.4929,0;7.9725,-4.3488,0;6.1836,10.9674,0;5.856,1.0598,0;4.6541,9.6788,0;4.5674,2.5893,0;7.2077,-4.9931,0;5.4188,10.3231,0;5.2117,1.8245,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;1.4194,8.0861,0;2.9747,5.824,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.9329,4.3047,0;2.5353,6.7614,0;1.65,4.7081,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;9.5061,12.0678,0;8.3902,13.3925,0;6.9565,-2.2627,0;8.2811,-1.1468,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;13.6848,16.8082,0;14.3291,16.0434,0;14.3894,16.748,0;5.2355,-7.3084,0;4.5912,-6.5436,0;4.531,-7.2481,0;9.8609,13.5867,0;10.5052,12.822,0;8.4754,-2.6176,0;7.7106,-3.2619,0;8.0353,11.8736,0;7.391,12.6383,0;6.7622,-.792,0;7.5269,-.1477,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;13.5644,15.3991,0;12.9201,16.1639,0;5.356,-5.8993,0;6.0003,-6.6641,0;10.6257,14.231,0;11.27,13.4663,0;9.0594,-4.0869,0;9.1197,-3.3824,0;7.2705,11.2293,0;6.6262,11.994,0;6.1179,-.0272,0;6.8827,.6171,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;12.7996,14.7548,0;12.1553,15.5196,0;6.1208,-5.255,0;6.7651,-6.0198,0;11.3905,14.8753,0;12.0348,14.1106,0;8.2946,-4.7312,0;7.6503,-3.9664,0;6.5058,10.585,0;5.8615,11.3497,0;5.4736,.7376,0;6.2384,1.3819,0;4.3319,10.0612,0;4.9762,9.2964,0;4.9498,2.9115,0;4.185,2.2672,0;6.8856,-4.6107,0;7.5299,-5.3755,0;5.741,9.9407,0;5.0967,10.7055,0;4.8293,1.5024,0;5.5941,2.1467,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;.6836,5.8552,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.4251,4.2169,0;
DuplicatesChEBI183534_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183534_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183534_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183534_s0.sdf