CompChem-Database: details for selected entry

ChEBI186166_s0 (100717)

FormulaC43H77O13P
MW833.05
InChIKeyPYAOWRRAKXBBTO-HMRFDABBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms57
Number_Rings1
Number_Bonds134
Rotat_Bonds43
Unbranched_Chain17
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP8.48
logP7.8325
PSA219.32
MR225.653
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-723.40492
PM7_Total_Energy_ev-10340.62238
PM7_Electronic_Energy_ev-141788.28896
PM7_Dipole_Debye8.56293
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.149
PM7_LUMO_Energy_ev-0.436
PM7_COSMO_Area_square_ang758.44
PM7_COSMO_Volue_cubic_ang1122.43
PM7_Electron_Affinity_ev0.436
PM7_Ionization_Energy_ev9.149
PM7_Energy_Gap_ev8.713
PM7_Global_Hardness_ev4.3565
PM7_Global_Softness_ev0.2295420635831516
PM7_Chemical_Potential_ev-4.7925
PM7_Electronigativity_ev4.7925
PM7_Back_Donation_Energy_ev-1.089125
PM7_Electrophilicity_ev2.6360675140594516
OPENEYE_Name[(2~{R})-2-hexadecanoyloxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate
SMILESC(=CCC=CCCCCC)CC=CCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCC(=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)CCCC/C=CC/C=CC/C=CCCCCC
InChI1/C43H77O13P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)53-33-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)55-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,21,23,35,38-43,46-50H,3-10,12,14-16,19-20,22,24-34H2,1-2H3,(H,51,52)/f/h51H
InChI_3D1S/C43H77O13P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)53-33-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)55-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,21,23,35,38-43,46-50H,3-10,12,14-16,19-20,22,24-34H2,1-2H3,(H,51,52)/b13-11-,18-17-,23-21-/t35-,38-,39-,40+,41+,42-,43-/m1/s1
AuxInfo1/1/N:15,16,23,24,29,30,26,32,20,34,6,36,4,38,18,40,2,1,39,17,3,37,5,35,19,33,25,31,27,28,21,22,41,42,43,7,8,9,10,11,12,13,14,44,45,47,48,49,50,51,46,52,53,56,54,55,57/E:(39,40)(41,42)(47,48)(49,50)(51,52)/F:15,16,23,24,29,30,26,32,20,34,6,36,4,38,18,40,2,1,39,17,3,37,5,35,19,33,25,31,27,28,21,22,41,42,43,7,8,9,10,11,12,13,14,44,45,47,48,49,50,51,52,46,53,56,54,55,57/E:(39,40)(41,42)(47,48)(49,50)/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s9;s9;s10;s11;s12s13;;;s1s3;s2s4;s5;s6;s7;s8;s15;s16;s19;s20;s21s25;s22;s23s26;s24;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;;;s41s42;d7;d8;;s9;s10;s11;s12;s13;;s7s41;s8s43;s14;s42;d46s52s55s56;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;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;s42;s43;s47;s48;s49;s50;s51;s52;/rC:8.6535,11.9158,0;8.478,12.9002,0;7.124,10.6272,0;6.5972,13.5806,0;6.1836,10.9674,0;6.4216,14.565,0;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;1.7198,16.2659,0;5.2536,-5.9856,0;7.8888,11.2715,0;7.5376,13.2404,0;5.4188,10.3231,0;5.4813,14.9052,0;3.1245,8.3902,0;3.2788,4.1189,0;2.6602,15.9257,0;6.0183,-5.3413,0;4.6541,9.6788,0;4.5409,15.2454,0;3.8893,9.0345,0;3.9231,3.3541,0;3.6005,15.5856,0;6.7831,-4.697,0;4.5674,2.5893,0;7.5479,-4.0527,0;5.2117,1.8245,0;8.3127,-3.4084,0;5.856,1.0598,0;9.0774,-2.7641,0;6.5003,.295,0;8.4331,-1.9994,0;7.1446,-.4698,0;7.7889,-1.2346,0;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;9.1237,11.7457,0;8.8603,13.2224,0;7.2118,10.135,0;6.2148,13.2584,0;6.0958,11.4596,0;6.804,14.8872,0;-.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;1.5497,15.7957,0;1.8899,16.7361,0;1.2496,16.436,0;4.9314,-5.6032,0;5.5757,-6.368,0;4.8712,-6.3078,0;8.2109,10.8891,0;7.5666,11.6539,0;7.3675,12.7702,0;7.7077,13.7106,0;5.741,9.9407,0;5.0967,10.7055,0;5.3112,14.435,0;5.6514,15.3754,0;2.8024,8.7726,0;3.4466,8.0078,0;2.8964,3.7967,0;3.6612,4.441,0;2.8303,16.3959,0;2.4901,15.4555,0;6.3405,-5.7237,0;5.6962,-4.9589,0;4.9762,9.2964,0;4.3319,10.0612,0;4.3708,14.7752,0;4.711,15.7156,0;3.5671,9.4169,0;4.2114,8.6521,0;3.5407,3.0319,0;4.3055,3.6762,0;3.7706,16.0557,0;3.4305,15.1154,0;7.1053,-5.0794,0;6.461,-4.3146,0;4.185,2.2672,0;4.9498,2.9115,0;7.87,-4.4351,0;7.2257,-3.6703,0;4.8293,1.5024,0;5.5941,2.1467,0;8.6348,-3.7908,0;7.9905,-3.026,0;5.4736,.7376,0;6.2384,1.3819,0;9.4598,-2.442,0;9.3996,-3.1465,0;6.1179,-.0272,0;6.8827,.6171,0;8.8155,-1.6772,0;8.0508,-2.3215,0;6.7622,-.792,0;7.527,-.1477,0;8.1712,-.9124,0;7.4065,-1.5567,0;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;
DuplicatesChEBI186166_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186166_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186166_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186166_s0.sdf