CompChem-Database: details for selected entry

ChEBI185381_s0_p0 (100013)

FormulaC51H86NO8P
MW872.22
InChIKeyYFWVHSRDQQCICM-FMJYLHAENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms61
Number_Rings0
Number_Bonds146
Rotat_Bonds45
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP13.15
logP13.9884
PSA121.41
MR260.94
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-440.51612
PM7_Total_Energy_ev-10151.66989
PM7_Electronic_Energy_ev-152872.92604
PM7_Dipole_Debye3.87881
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.91
PM7_LUMO_Energy_ev-0.423
PM7_COSMO_Area_square_ang755.61
PM7_COSMO_Volue_cubic_ang1278.54
PM7_Electron_Affinity_ev0.423
PM7_Ionization_Energy_ev8.91
PM7_Energy_Gap_ev8.487
PM7_Global_Hardness_ev4.2435
PM7_Global_Softness_ev0.23565453045834805
PM7_Chemical_Potential_ev-4.6665
PM7_Electronigativity_ev4.6665
PM7_Back_Donation_Energy_ev-1.060875
PM7_Electrophilicity_ev2.565832714740191
OPENEYE_Name[(2~{S})-3-[2-(dimethylamino)ethoxy-hydroxy-phosphoryl]oxy-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN(C)C
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCCN(C)C)O
InChI1/C51H86NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3)4)60-51(54)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h8,10,13-16,19-22,26,28,32,34,38,40,49H,5-7,9,11-12,17-18,23-25,27,29-31,33,35-37,39,41-48H2,1-4H3,(H,55,56)/f/h55H
InChI_3D1S/C51H86NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3)4)60-51(54)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h8,10,13-16,19-22,26,28,32,34,38,40,49H,5-7,9,11-12,17-18,23-25,27,29-31,33,35-37,39,41-48H2,1-4H3,(H,55,56)/b10-8-,15-13-,16-14-,21-19-,22-20-,28-26-,34-32-,40-38-/t49-/m0/s1
AuxInfo1/1/N:20,19,21,22,35,29,39,13,36,9,31,26,15,7,11,5,28,24,12,3,16,1,32,23,37,2,40,4,42,25,44,6,46,8,45,27,43,10,41,14,38,30,33,34,47,48,49,50,51,17,18,52,53,54,55,56,57,59,60,58,61/E:(3,4)(55,56)/F:20,19,21,22,35,29,39,13,36,9,31,26,15,7,11,5,28,24,12,3,16,1,32,23,37,2,40,4,42,25,44,6,46,8,45,27,43,10,41,14,38,30,33,34,47,48,49,50,51,17,18,52,53,54,56,55,57,59,60,58,61/E:(3,4)/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;w9;w10;w11;w12;;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s12;s13s19;s14;s15;s16;s17;s18s30;s20;s31;s32;s33;s35s36;s37;s38;s40;s41;s42;s43;s44s45;;s47;;;s49s50;s21s22s47;d17;d18;;;s17s49;s18s51;s48;s50;d55s56s59s60;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;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;s56;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-5,-1.7321,0;-2,6.9282,0;10.2224,19.7583,0;8.4904,18.7583,0;-5.5,-2.5981,0;-1.5,7.7942,0;11.0885,19.2583,0;7.6244,19.2583,0;-2.7679,13.2583,0;-3,10.3923,0;-4.5,-4.3301,0;11.0885,14.2583,0;-4.0981,6.2942,0;-5.5981,5.4282,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;9.3564,19.2583,0;-5,-3.4641,0;-2,8.6603,0;11.0885,18.2583,0;6.7583,18.7583,0;-1.9019,13.7583,0;-2.5,9.5263,0;11.0885,15.2583,0;11.0885,17.2583,0;5.8923,18.2583,0;-1.0359,14.2583,0;11.0885,16.2583,0;5.0263,17.7583,0;-.1699,14.7583,0;4.1603,17.2583,0;.6962,15.2583,0;3.2942,16.7583,0;1.5622,15.7583,0;2.4282,16.2583,0;-5.5981,7.1603,0;-6.0981,8.0263,0;-3.634,11.7583,0;-5.366,10.7583,0;-4.5,11.2583,0;-5.0981,6.2942,0;-3.634,13.7583,0;-2.5,11.2583,0;-7.9641,9.2583,0;-7.5981,10.6244,0;-2.7679,12.2583,0;-4,10.3923,0;-6.5981,8.8923,0;-6.232,10.2583,0;-7.0981,9.7583,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-2.75,-2.1651,0;-.5,5.1962,0;-5.25,-1.299,0;-2.5,6.9282,0;10.2224,20.2583,0;8.4904,18.2583,0;-6,-2.5981,0;-1,7.7942,0;11.5215,19.5083,0;7.6244,19.7583,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;10.5885,14.2583,0;11.5885,14.2583,0;11.0885,13.7583,0;-4.0981,6.7942,0;-4.0981,5.7942,0;-3.5981,6.2942,0;-5.1651,5.1782,0;-6.0311,5.6782,0;-5.8481,4.9952,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;9.6064,18.8253,0;9.1064,19.6913,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-2.433,8.4103,0;-1.567,8.9103,0;10.5885,18.2583,0;11.5885,18.2583,0;7.0083,18.3253,0;6.5083,19.1913,0;-2.1519,14.1913,0;-1.6519,13.3253,0;-2.067,9.7763,0;-2.933,9.2763,0;11.5885,15.2583,0;10.5885,15.2583,0;10.5885,17.2583,0;11.5885,17.2583,0;6.1423,17.8253,0;5.6423,18.6913,0;-1.2859,14.6913,0;-.7859,13.8253,0;11.5885,16.2583,0;10.5885,16.2583,0;5.2763,17.3253,0;4.7763,18.1913,0;-.4199,15.1913,0;.0801,14.3253,0;4.4103,16.8253,0;3.9103,17.6913,0;.4462,15.6913,0;.9462,14.8253,0;3.5442,16.3253,0;3.0442,17.1913,0;1.3122,16.1913,0;1.8122,15.3253,0;2.6782,15.8253,0;2.1782,16.6913,0;-5.1651,7.4103,0;-6.0311,6.9103,0;-6.5311,7.7763,0;-5.6651,8.2763,0;-3.884,12.1913,0;-3.384,11.3253,0;-5.116,10.3253,0;-5.616,11.1913,0;-4.75,11.6913,0;-8.0981,10.6244,0;
DuplicatesChEBI185381_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185381_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185381_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185381_s0_p0.sdf