CompChem-Database: details for selected entry

ChEBI187423_s0 (101846)

FormulaC42H73O13P
MW817
InChIKeyHOLCGPXDAVVNQK-VQOIMOGQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms129
Number_Heavy_Atoms56
Number_Rings1
Number_Bonds129
Rotat_Bonds41
Unbranched_Chain19
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP7.33
logP7.2184
PSA219.32
MR220.372
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-702.26397
PM7_Total_Energy_ev-10162.97075
PM7_Electronic_Energy_ev-141846.01982
PM7_Dipole_Debye8.01926
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.78
PM7_LUMO_Energy_ev-0.466
PM7_COSMO_Area_square_ang665.84
PM7_COSMO_Volue_cubic_ang1108.34
PM7_Electron_Affinity_ev0.466
PM7_Ionization_Energy_ev9.78
PM7_Energy_Gap_ev9.314
PM7_Global_Hardness_ev4.657
PM7_Global_Softness_ev0.21473051320592657
PM7_Chemical_Potential_ev-5.123
PM7_Electronigativity_ev5.123
PM7_Back_Donation_Energy_ev-1.16425
PM7_Electrophilicity_ev2.817815009662873
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-tridecanoyloxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILESC(=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CC=CCC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C42H73O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(44)54-34(32-52-35(43)30-28-26-24-22-14-12-10-8-6-4-2)33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49/h11,13,16-17,19-20,23,25,34,37-42,45-49H,3-10,12,14-15,18,21-22,24,26-33H2,1-2H3,(H,50,51)/f/h50H
InChI_3D1S/C42H73O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(44)54-34(32-52-35(43)30-28-26-24-22-14-12-10-8-6-4-2)33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49/h11,13,16-17,19-20,23,25,34,37-42,45-49H,3-10,12,14-15,18,21-22,24,26-33H2,1-2H3,(H,50,51)/b13-11-,17-16-,20-19-,25-23-/t34-,37-,38-,39+,40+,41-,42-/m1/s1
AuxInfo1/1/N:17,18,26,27,31,32,29,34,23,36,8,38,6,39,21,4,2,19,1,3,20,37,5,35,7,33,22,30,28,24,25,40,41,42,9,10,11,12,13,14,15,16,43,44,46,47,48,49,50,45,51,52,55,53,54,56/E:(38,39)(40,41)(46,47)(48,49)(50,51)/F:17,18,26,27,31,32,29,34,23,36,8,38,6,39,21,4,2,19,1,3,20,37,5,35,7,33,22,30,28,24,25,40,41,42,9,10,11,12,13,14,15,16,43,44,46,47,48,49,50,51,45,52,55,53,54,56/E:(38,39)(40,41)(46,47)(48,49)/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s11;s11;s12;s13;s14s15;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s17;s18;s22s25;s23;s24;s26s29;s27;s30;s32;s33;s34;s35;s36;s37s38;;;s40s41;d9;d10;;s11;s12;s13;s14;s15;;s9s40;s10s42;s16;s41;d45s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;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:5.8199,-1.5858,0;7.1085,-3.1153,0;6.1601,-.6454,0;8.093,-2.9397,0;4.8715,.8842,0;9.3816,-4.4693,0;5.2117,1.8245,0;10.366,-4.2937,0;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;13.5875,-8.1176,0;11.5371,15.4774,0;6.4642,-2.3505,0;5.5158,.1194,0;8.7373,-3.7045,0;4.5674,2.5893,0;11.0103,-5.0585,0;3.1245,8.3902,0;3.2788,4.1189,0;12.9432,-7.3528,0;10.7723,14.8331,0;3.9231,3.3541,0;11.6546,-5.8233,0;3.8893,9.0345,0;12.2989,-6.588,0;10.0075,14.1888,0;4.6541,9.6788,0;9.2427,13.5445,0;5.4188,10.3231,0;8.478,12.9002,0;6.1836,10.9674,0;7.7132,12.2559,0;6.9484,11.6116,0;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;5.3277,-1.6735,0;6.9384,-3.5855,0;6.6523,-.5576,0;8.2631,-2.4695,0;4.3793,.7964,0;9.2115,-4.9395,0;5.7039,1.9123,0;10.5361,-3.8235,0;-.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;13.2051,-8.4397,0;13.9699,-7.7954,0;13.9096,-8.5,0;11.8592,15.095,0;11.2149,15.8598,0;11.9195,15.7996,0;6.0818,-2.6727,0;6.8466,-2.0284,0;5.1334,-.2028,0;5.8982,.4415,0;8.3549,-4.0266,0;9.1197,-3.3824,0;4.185,2.2672,0;4.9498,2.9115,0;10.6279,-5.3806,0;11.3927,-4.7363,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;13.3256,-7.0307,0;12.5608,-7.675,0;10.4501,15.2155,0;11.0944,14.4507,0;3.5407,3.0319,0;4.3055,3.6762,0;11.2722,-6.1454,0;12.037,-5.5011,0;3.5671,9.4169,0;4.2114,8.6521,0;12.6813,-6.2659,0;11.9165,-6.9102,0;9.6854,14.5712,0;10.3297,13.8064,0;4.3319,10.0612,0;4.9762,9.2964,0;8.9206,13.9269,0;9.5649,13.1621,0;5.0967,10.7055,0;5.741,9.9407,0;8.1558,13.2826,0;8.8001,12.5178,0;5.8615,11.3497,0;6.5058,10.585,0;7.391,12.6383,0;8.0353,11.8736,0;6.6262,11.994,0;7.2705,11.2293,0;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;
DuplicatesChEBI187423_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187423_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187423_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187423_s0.sdf