CompChem-Database: details for selected entry

ChEBI185423_s0 (100055)

FormulaC43H80O16P2
MW915.04
InChIKeyRIRBEBRBKNOOOM-UTULOZGQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms61
Number_Rings1
Number_Bonds141
Rotat_Bonds47
Unbranched_Chain17
Chiral_Centers7
ONatoms16
HB_Donor7
HB_Acceptor11
OpenEye_HB_Donors7
OpenEye_HB_Acceptors8
Lipinski_HB_Donors7
Lipinski_HB_Acceptors16
Lipinski_Violations4
XLogP30
XLogP8.79
logP8.1735
PSA275.66
MR237.038
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-958.70574
PM7_Total_Energy_ev-11446.38863
PM7_Electronic_Energy_ev-164380.19823
PM7_Dipole_Debye3.37617
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.564
PM7_LUMO_Energy_ev-0.618
PM7_COSMO_Area_square_ang713.4
PM7_COSMO_Volue_cubic_ang1178.46
PM7_Electron_Affinity_ev0.618
PM7_Ionization_Energy_ev9.564
PM7_Energy_Gap_ev8.946
PM7_Global_Hardness_ev4.473
PM7_Global_Softness_ev0.22356360384529397
PM7_Chemical_Potential_ev-5.091
PM7_Electronigativity_ev5.091
PM7_Back_Donation_Energy_ev-1.11825
PM7_Electrophilicity_ev2.897192152917505
OPENEYE_Name[(2~{R})-2-hexadecanoyloxy-3-[hydroxy-[(1~{S},2~{S},3~{S},4~{R},5~{R},6~{R})-2,3,4,6-tetrahydroxy-5-phosphonooxy-cyclohexoxy]phosphoryl]oxy-propyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)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)OP(=O)(O)O)O)O)COC(=O)CCCCCCC/C=CC/C=CCCCCC
InChI1/C43H80O16P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)55-33-35(57-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)39(47)42(41(43)49)58-60(50,51)52/h11,13,17-18,35,38-43,46-49H,3-10,12,14-16,19-34H2,1-2H3,(H,53,54)(H2,50,51,52)/f/h50-51,53H
InChI_3D1S/C43H80O16P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)55-33-35(57-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)39(47)42(41(43)49)58-60(50,51)52/h11,13,17-18,35,38-43,46-49H,3-10,12,14-16,19-34H2,1-2H3,(H,53,54)(H2,50,51,52)/b13-11-,18-17-/t35-,38+,39-,40+,41-,42-,43+/m1/s1
AuxInfo1/1/N:13,14,20,21,26,27,22,31,16,34,3,36,1,38,15,40,2,4,39,17,23,37,28,35,32,33,29,30,24,25,18,19,41,42,43,5,6,7,8,9,10,11,12,44,45,48,49,50,51,46,52,53,47,54,55,59,56,57,58,60,61/E:(50,51,52)(53,54)/F:13,14,20,21,26,27,22,31,16,34,3,36,1,38,15,40,2,4,39,17,23,37,28,35,32,33,29,30,24,25,18,19,41,42,43,5,6,7,8,9,10,11,12,44,45,48,49,50,51,52,53,46,54,47,55,59,56,57,58,60,61/E:(50,51)/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s7;s7;;s8s10;s9s10;;;s1s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20s22;s21;s23;s24;s25;s27;s28s29;s30;s31;s33;s34;s35;s36;s37;s38s39;;;s41s42;d5;d6;;;s7;s8;s9;s10;;;;s5s41;s6s43;s11;s12;s42;d46s52s53s57;d47s54s58s59;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;s42;s43;s48;s49;s50;s51;s52;s53;s54;/rC:10.9479,13.8487,0;9.4183,12.5601,0;11.8882,13.5085,0;8.4779,12.9002,0;2.3597,7.7459,0;2.6345,4.8836,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;12.7662,8.5862,0;5.2536,-5.9856,0;10.1831,13.2044,0;12.0638,12.524,0;7.7132,12.2559,0;3.1245,8.3902,0;3.2788,4.1189,0;12.5906,9.5706,0;6.0183,-5.3413,0;12.2394,11.5396,0;6.9484,11.6116,0;3.8893,9.0345,0;3.9231,3.3541,0;12.415,10.5551,0;6.7831,-4.697,0;6.1836,10.9674,0;4.6541,9.6788,0;4.5674,2.5893,0;7.5479,-4.0527,0;5.4188,10.3231,0;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;3.8224,1.0156,0;-2.0534,2.8957,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-2.5903,1.1954,0;1.4725,3.1448,0;3.0101,-.1421,0;2.6648,1.8279,0;-1.9329,4.3047,0;2.5353,6.7614,0;1.65,4.7081,0;1.8525,.6702,0;-.6443,2.7752,0;-.5238,4.1843,0;2.8375,.8429,0;-1.2886,3.54,0;10.8601,14.3409,0;9.5061,12.0678,0;12.2706,13.8306,0;8.3902,13.3925,0;-1.36,.5838,0;-.321,-.3833,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;.3221,2.3928,0;12.2739,8.4984,0;13.2584,8.6739,0;12.854,8.0939,0;4.9314,-5.6032,0;5.5757,-6.368,0;4.8712,-6.3078,0;10.5052,12.822,0;9.8609,13.5867,0;11.5716,12.4362,0;12.5561,12.6118,0;8.0353,11.8736,0;7.391,12.6383,0;2.8024,8.7726,0;3.4466,8.0078,0;2.8964,3.7967,0;3.6612,4.441,0;13.0828,9.6584,0;12.0983,9.4828,0;6.3405,-5.7237,0;5.6962,-4.9589,0;11.7472,11.4518,0;12.7316,11.6273,0;7.2705,11.2293,0;6.6262,11.994,0;3.5671,9.4169,0;4.2114,8.6521,0;3.5407,3.0319,0;4.3055,3.6762,0;12.9072,10.6429,0;11.9228,10.4673,0;7.1053,-5.0794,0;6.461,-4.3146,0;6.5058,10.585,0;5.8615,11.3497,0;4.3319,10.0612,0;4.9762,9.2964,0;4.185,2.2672,0;4.9498,2.9115,0;7.87,-4.4351,0;7.2257,-3.6703,0;5.741,9.9407,0;5.0967,10.7055,0;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;-1.9551,-1.2359,0;.9521,-1.8113,0;-2.9125,1.5778,0;1.1526,3.5291,0;3.4798,-.3135,0;2.1951,1.9993,0;-2.4251,4.2169,0;
DuplicatesChEBI185423_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185423_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185423_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185423_s0.sdf