CompChem-Database: details for selected entry

ChEBI186407_s0 (100942)

FormulaC51H89O13P
MW941.23
InChIKeyNVBAFPNNTDKHCD-GGCBXABMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms154
Number_Heavy_Atoms65
Number_Rings1
Number_Bonds154
Rotat_Bonds49
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP10.72
logP10.5053
PSA219.32
MR263.161
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-728.34061
PM7_Total_Energy_ev-11484.74253
PM7_Electronic_Energy_ev-179601.14001
PM7_Dipole_Debye7.39265
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.623
PM7_LUMO_Energy_ev-0.466
PM7_COSMO_Area_square_ang743.42
PM7_COSMO_Volue_cubic_ang1224.56
PM7_Electron_Affinity_ev0.466
PM7_Ionization_Energy_ev9.623
PM7_Energy_Gap_ev9.157
PM7_Global_Hardness_ev4.5785
PM7_Global_Softness_ev0.21841214371519058
PM7_Chemical_Potential_ev-5.0445
PM7_Electronigativity_ev5.0445
PM7_Back_Donation_Energy_ev-1.144625
PM7_Electrophilicity_ev2.778964753740308
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-ethyl] (~{Z})-docos-11-enoate
SMILESC(=CCC=CCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCC=CCCCCCCCCCC)CC=CCC=CCCCCC
Canonical_SMILESCCCCCCCCCC/C=CCCCCCCCCCC(=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)CCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C51H89O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20-22,25,27,31,33,43,46-51,54-58H,3-11,13,15-17,19,23-24,26,28-30,32,34-42H2,1-2H3,(H,59,60)/f/h59H
InChI_3D1S/C51H89O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20-22,25,27,31,33,43,46-51,54-58H,3-11,13,15-17,19,23-24,26,28-30,32,34-42H2,1-2H3,(H,59,60)/b14-12-,20-18-,22-21-,27-25-,33-31-/t43-,46-,47-,48+,49+,50-,51-/m1/s1
AuxInfo1/1/N:20,19,31,30,38,37,42,33,46,25,48,8,44,6,40,23,35,4,27,2,10,9,21,26,1,34,3,39,22,43,5,47,7,45,24,41,32,36,28,29,49,50,51,11,12,13,14,15,16,17,18,52,53,55,56,57,58,59,54,60,61,64,62,63,65/E:(47,48)(49,50)(55,56)(57,58)(59,60)/F:20,19,31,30,38,37,42,33,46,25,48,8,44,6,40,23,35,4,27,2,10,9,21,26,1,34,3,39,22,43,5,47,7,45,24,41,32,36,28,29,49,50,51,11,12,13,14,15,16,17,18,52,53,55,56,57,58,59,60,54,61,64,62,63,65/E:(47,48)(49,50)(55,56)(57,58)/rA:154cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;s13;s13;s14;s15;s16s17;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s19;s20;s24s28;s25;s26;s27;s29;s30s33;s31;s34;s35;s36;s38;s39;s40;s41;s42;s43s45;s44s46;;;s49s50;d11;d12;;s13;s14;s15;s16;s17;;s11s49;s12s51;s18;s50;d54s60s63s64;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;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;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s55;s56;s57;s58;s59;s60;/rC:8.8291,10.9313,0;10.3587,12.2199,0;7.8888,11.2715,0;11.299,11.8797,0;6.3592,9.9829,0;12.8286,13.1683,0;5.4188,10.3231,0;13.769,12.8281,0;9.0774,-2.7641,0;10.0619,-2.5886,0;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;17.5929,16.0496,0;16.5048,-10.2363,0;9.5939,11.5756,0;7.124,10.6272,0;12.0638,12.524,0;4.6541,9.6788,0;14.5337,13.4724,0;8.4331,-1.9994,0;10.7062,-3.3533,0;3.1245,8.3902,0;3.2788,4.1189,0;16.8281,15.4053,0;15.8605,-9.4716,0;3.8893,9.0345,0;15.2985,14.1167,0;7.7889,-1.2346,0;11.3505,-4.1181,0;3.9231,3.3541,0;16.0633,14.761,0;15.2163,-8.7068,0;7.1446,-.4698,0;11.9948,-4.8829,0;4.5674,2.5893,0;14.572,-7.942,0;6.5003,.295,0;12.6391,-5.6477,0;5.2117,1.8245,0;13.9277,-7.1772,0;5.856,1.0598,0;13.2834,-6.4124,0;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;8.9169,10.4391,0;10.2709,12.7121,0;7.801,11.7637,0;11.3868,11.3875,0;6.447,9.4907,0;12.7408,13.6605,0;5.331,10.8153,0;13.8568,12.3359,0;8.9074,-3.2343,0;10.232,-2.1184,0;-.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;17.2707,16.432,0;17.915,15.6672,0;17.9752,16.3718,0;16.8872,-9.9142,0;16.1225,-10.5585,0;16.827,-10.6187,0;9.2718,11.958,0;9.916,11.1932,0;7.4461,10.2448,0;6.8018,11.0096,0;11.7417,12.9064,0;12.386,12.1416,0;4.9762,9.2964,0;4.3319,10.0612,0;14.2116,13.8548,0;14.8559,13.09,0;8.0508,-2.3215,0;8.8155,-1.6772,0;10.3238,-3.6755,0;11.0886,-3.0312,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;17.1502,15.0229,0;16.5059,15.7877,0;15.4782,-9.7937,0;16.2429,-9.1494,0;4.2114,8.6521,0;3.5671,9.4169,0;14.9764,14.4991,0;15.6207,13.7343,0;7.4065,-1.5567,0;8.1712,-.9124,0;10.9681,-4.4403,0;11.7329,-3.796,0;4.3055,3.6762,0;3.5407,3.0319,0;16.3854,14.3786,0;15.7411,15.1434,0;14.8339,-9.0289,0;15.5986,-8.3846,0;6.7622,-.792,0;7.5269,-.1477,0;11.6124,-5.205,0;12.3772,-4.5607,0;4.9498,2.9115,0;4.185,2.2672,0;14.1896,-8.2641,0;14.9544,-7.6199,0;6.1179,-.0272,0;6.8827,.6171,0;12.2567,-5.9698,0;13.0215,-5.3255,0;5.5941,2.1467,0;4.8293,1.5024,0;14.3101,-6.8551,0;13.5453,-7.4994,0;5.4736,.7376,0;6.2384,1.3819,0;12.901,-6.7346,0;13.6658,-6.0903,0;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;
DuplicatesChEBI186407_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186407_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186407_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186407_s0.sdf