CompChem-Database: details for selected entry

ChEBI186268_s0 (100813)

FormulaC50H89O10P
MW881.22
InChIKeyVJIDRCQUYVLMKD-FMJYLHAENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms150
Number_Heavy_Atoms61
Number_Rings0
Number_Bonds149
Rotat_Bonds50
Unbranched_Chain21
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP13.7
logP13.452
PSA158.63
MR256.983
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-604.60951
PM7_Total_Energy_ev-10476.20262
PM7_Electronic_Energy_ev-158930.96074
PM7_Dipole_Debye5.18072
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.646
PM7_LUMO_Energy_ev-0.531
PM7_COSMO_Area_square_ang765.91
PM7_COSMO_Volue_cubic_ang1257.64
PM7_Electron_Affinity_ev0.531
PM7_Ionization_Energy_ev9.646
PM7_Energy_Gap_ev9.115
PM7_Global_Hardness_ev4.5575
PM7_Global_Softness_ev0.21941854086670323
PM7_Chemical_Potential_ev-5.0885
PM7_Electronigativity_ev5.0885
PM7_Back_Donation_Energy_ev-1.139375
PM7_Electrophilicity_ev2.8406837356006585
OPENEYE_Name[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-propyl] (~{Z})-docos-11-enoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILESCCCCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C50H89O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23-24,26,30,32,47-48,51-52H,3-11,13,15-17,19,22,25,27-29,31,33-46H2,1-2H3,(H,55,56)/f/h55H
InChI_3D1S/C50H89O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23-24,26,30,32,47-48,51-52H,3-11,13,15-17,19,22,25,27-29,31,33-46H2,1-2H3,(H,55,56)/b14-12-,20-18-,23-21-,26-24-,32-30-/t47-,48+/m0/s1
AuxInfo1/1/N:14,13,25,24,33,32,38,26,42,18,44,7,40,5,36,16,29,3,21,1,10,15,9,2,20,4,28,17,35,6,39,8,43,19,41,27,37,34,30,31,22,23,45,47,46,48,49,50,11,12,54,55,51,52,53,56,57,59,60,58,61/E:(55,56)/F:14,13,25,24,33,32,38,26,42,18,44,7,40,5,36,16,29,3,21,1,10,15,9,2,20,4,28,17,35,6,39,8,43,19,41,27,37,34,30,31,22,23,45,47,46,48,49,50,11,12,54,55,51,52,56,53,57,59,60,58,61/rA:150cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s19;s20;s21;s22;s23;s24s26;s25;s27s31;s28;s29;s30;s33;s35;s36;s37;s38;s39s41;s40s42;;;;;s45s47;s46s48;d11;d12;;s45;s49;;s11s46;s12s50;s47;s48;d53s56s59s60;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s50;s54;s55;s56;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;10.366,15.0981,0;9.5,15.5981,0;10.366,5.0981,0;8,3.4641,0;-.5,-6.0622,0;9.5,25.5981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;10.366,14.0981,0;9.5,16.5981,0;10.366,6.0981,0;7,3.4641,0;-1,-5.1962,0;9.5,24.5981,0;-2,-3.4641,0;4,3.4641,0;10.366,13.0981,0;9.5,17.5981,0;10.366,7.0981,0;6,3.4641,0;-1.5,-4.3301,0;9.5,23.5981,0;5,3.4641,0;10.366,12.0981,0;9.5,18.5981,0;10.366,8.0981,0;9.5,22.5981,0;10.366,11.0981,0;9.5,19.5981,0;10.366,9.0981,0;9.5,21.5981,0;10.366,10.0981,0;9.5,20.5981,0;5.5,-.4019,0;9.5,3.5981,0;7.5,-.4019,0;9.5,1.5981,0;6.5,-.4019,0;9.5,2.5981,0;11.232,4.5981,0;8.5,4.3301,0;9.5,-1.4019,0;4.5,-.4019,0;6.5,-1.4019,0;10.5,-.4019,0;9.5,4.5981,0;8.5,2.5981,0;8.5,-.4019,0;9.5,.5981,0;9.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-3.5,-1.7321,0;1.75,3.8971,0;10.799,15.3481,0;9.067,15.3481,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10,25.5981,0;9,25.5981,0;9.5,26.0981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;9.866,14.0981,0;10.866,14.0981,0;10,16.5981,0;9,16.5981,0;10.866,6.0981,0;9.866,6.0981,0;7,3.9641,0;7,2.9641,0;-1.433,-5.4462,0;-.567,-4.9462,0;9,24.5981,0;10,24.5981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;9.866,13.0981,0;10.866,13.0981,0;10,17.5981,0;9,17.5981,0;10.866,7.0981,0;9.866,7.0981,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;9,23.5981,0;10,23.5981,0;5,2.9641,0;5,3.9641,0;9.866,12.0981,0;10.866,12.0981,0;10,18.5981,0;9,18.5981,0;10.866,8.0981,0;9.866,8.0981,0;9,22.5981,0;10,22.5981,0;9.866,11.0981,0;10.866,11.0981,0;10,19.5981,0;9,19.5981,0;10.866,9.0981,0;9.866,9.0981,0;9,21.5981,0;10,21.5981,0;9.866,10.0981,0;10.866,10.0981,0;10,20.5981,0;9,20.5981,0;5.5,.0981,0;5.5,-.9019,0;10,3.5981,0;9,3.5981,0;7.5,-.9019,0;7.5,.0981,0;9,1.5981,0;10,1.5981,0;6.5,.0981,0;10,2.5981,0;4.25,.0311,0;6.067,-1.6519,0;10.75,-.8349,0;
DuplicatesChEBI186268_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186268_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186268_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186268_s0.sdf