CompChem-Database: details for selected entry

ChEBI185381_s0_p7 (100014)

FormulaC51H86NO8P
MW872.22
InChIKeyYFWVHSRDQQCICM-JDVNFPLTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms148
Number_Heavy_Atoms61
Number_Rings0
Number_Bonds147
Rotat_Bonds45
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.48
logP12.5713
PSA122.61
MR262.198
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-408.43009
PM7_Total_Energy_ev-10150.22005
PM7_Electronic_Energy_ev-153825.21536
PM7_Dipole_Debye15.72594
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.145
PM7_LUMO_Energy_ev-0.53
PM7_COSMO_Area_square_ang743.17
PM7_COSMO_Volue_cubic_ang1263.93
PM7_Electron_Affinity_ev0.53
PM7_Ionization_Energy_ev8.145
PM7_Energy_Gap_ev7.615
PM7_Global_Hardness_ev3.8075
PM7_Global_Softness_ev0.262639527248851
PM7_Chemical_Potential_ev-4.3375
PM7_Electronigativity_ev4.3375
PM7_Back_Donation_Energy_ev-0.951875
PM7_Electrophilicity_ev2.470637721602101
OPENEYE_Name2-(dimethylammonio)ethyl [(2~{S})-3-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-propyl] phosphate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[NH+](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)(OCC[NH+](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/h52H
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)/p+1/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:m/E:m/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s52;/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;2,1.7321,0;-5,-1.7321,0;4,1.7321,0;9,18.732,0;9,16.732,0;-5.5,-2.5981,0;4.5,2.5981,0;8.134,19.232,0;9.866,16.232,0;9.866,4.232,0;7.5,2.5981,0;-4.5,-4.3301,0;8.134,24.232,0;8,-5.268,0;9,-6.268,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,1.7321,0;9,17.732,0;-5,-3.4641,0;5.5,2.5981,0;8.134,20.232,0;9.866,15.232,0;9.866,5.232,0;6.5,2.5981,0;8.134,23.232,0;8.134,21.232,0;9.866,14.232,0;9.866,6.232,0;8.134,22.232,0;9.866,13.232,0;9.866,7.232,0;9.866,12.232,0;9.866,8.232,0;9.866,11.232,0;9.866,9.232,0;9.866,10.232,0;9,-4.268,0;9,-3.268,0;9,2.732,0;9,.732,0;9,1.732,0;9,-5.268,0;10.7321,3.732,0;8,3.4641,0;8,-1.268,0;10,-1.268,0;9,3.732,0;8,1.732,0;9,-2.268,0;9,-.268,0;9,-1.268,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;-2.75,-2.1651,0;1.75,1.299,0;-5.25,-1.299,0;4.25,1.299,0;9.433,18.982,0;8.567,16.482,0;-6,-2.5981,0;4.25,3.0311,0;7.701,18.982,0;10.299,16.482,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;8.634,24.232,0;7.634,24.232,0;8.134,24.732,0;8,-4.768,0;8,-5.768,0;7.5,-5.268,0;8.5,-6.268,0;9.5,-6.268,0;9,-6.768,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.2321,0;3,1.2321,0;8.5,17.732,0;9.5,17.732,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,2.0981,0;5.5,3.0981,0;8.634,20.232,0;7.634,20.232,0;9.366,15.232,0;10.366,15.232,0;10.366,5.232,0;9.366,5.232,0;6.5,3.0981,0;6.5,2.0981,0;7.634,23.232,0;8.634,23.232,0;8.634,21.232,0;7.634,21.232,0;9.366,14.232,0;10.366,14.232,0;10.366,6.232,0;9.366,6.232,0;7.634,22.232,0;8.634,22.232,0;9.366,13.232,0;10.366,13.232,0;10.366,7.232,0;9.366,7.232,0;9.366,12.232,0;10.366,12.232,0;10.366,8.232,0;9.366,8.232,0;9.366,11.232,0;10.366,11.232,0;10.366,9.232,0;9.366,9.232,0;9.366,10.232,0;10.366,10.232,0;8.5,-4.268,0;9.5,-4.268,0;9.5,-3.268,0;8.5,-3.268,0;9.5,2.732,0;8.5,2.732,0;8.5,.732,0;9.5,.732,0;9.5,1.732,0;9.5,-5.268,0;
DuplicatesChEBI185381_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185381_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185381_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185381_s0_p7.sdf