CompChem-Database: details for selected entry

ChEBI185304_s0_p7 (99943)

FormulaC53H96NO8P
MW906.32
InChIKeySGLKFDNMLHFQTE-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms160
Number_Heavy_Atoms63
Number_Rings0
Number_Bonds159
Rotat_Bonds50
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP15.43
logP14.0235
PSA122.61
MR273.234
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-498.82648
PM7_Total_Energy_ev-10533.66063
PM7_Electronic_Energy_ev-165902.96459
PM7_Dipole_Debye16.07821
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.97
PM7_LUMO_Energy_ev-0.168
PM7_COSMO_Area_square_ang812.2
PM7_COSMO_Volue_cubic_ang1301.89
PM7_Electron_Affinity_ev0.168
PM7_Ionization_Energy_ev7.97
PM7_Energy_Gap_ev7.802
PM7_Global_Hardness_ev3.901
PM7_Global_Softness_ev0.2563445270443476
PM7_Chemical_Potential_ev-4.069
PM7_Electronigativity_ev4.069
PM7_Back_Donation_Energy_ev-0.97525
PM7_Electrophilicity_ev2.1221175339656497
OPENEYE_Name2-(dimethylammonio)ethyl [(2~{S})-3-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-2-[(~{Z})-tetracos-15-enoyl]oxy-propyl] phosphate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH+](C)C)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCC[NH+](C)C)O)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C53H96NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-53(56)62-51(50-61-63(57,58)60-48-47-54(3)4)49-59-52(55)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-2/h14,16,19-22,27,29,33,35,51H,5-13,15,17-18,23-26,28,30-32,34,36-50H2,1-4H3,(H,57,58)/f/h54H
InChI_3D1S/C53H96NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-53(56)62-51(50-61-63(57,58)60-48-47-54(3)4)49-59-52(55)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-2/h14,16,19-22,27,29,33,35,51H,5-13,15,17-18,23-26,28,30-32,34,36-50H2,1-4H3,(H,57,58)/p+1/b16-14-,21-19-,22-20-,29-27-,35-33-/t51-/m0/s1
AuxInfo1/1/N:14,13,15,16,27,26,35,34,40,28,41,20,37,7,30,5,22,18,9,3,10,1,23,17,31,38,2,42,4,44,19,46,6,48,8,47,21,45,29,43,36,39,32,33,24,25,49,50,51,52,53,11,12,54,55,56,57,58,59,61,62,60,63/E:(3,4)(57,58)/F:m/E:m/rA:159cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s21;s22;s23;s24;s25;s26s28;s27;s29s32;s30;s31;s33;s35;s37s40;s38;s39;s42;s43;s44;s45;s46s47;;s49;;;s51s52;s15s16s49;d11;d12;;;s11s51;s12s53;s50;s52;d57s58s61s62;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;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;s49;s50;s50;s51;s51;s52;s52;s53;s54;/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;10.5,-13.4019,0;11.366,-12.9019,0;8,1.732,0;11.366,1.0981,0;-.5,-6.0622,0;10.5,-21.4019,0;17.5,1.5981,0;18.5,2.5981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,1.7321,0;10.5,-14.4019,0;11.366,-11.9019,0;7,1.732,0;11.366,.0981,0;-1,-5.1962,0;10.5,-20.4019,0;-2,-3.4641,0;4,1.7321,0;10.5,-15.4019,0;11.366,-10.9019,0;6,1.732,0;11.366,-.9019,0;-1.5,-4.3301,0;10.5,-19.4019,0;5,1.732,0;10.5,-16.4019,0;11.366,-9.9019,0;11.366,-1.9019,0;10.5,-18.4019,0;10.5,-17.4019,0;11.366,-8.9019,0;11.366,-2.9019,0;11.366,-7.9019,0;11.366,-3.9019,0;11.366,-6.9019,0;11.366,-4.9019,0;11.366,-5.9019,0;16.5,2.5981,0;15.5,2.5981,0;9.5,2.5981,0;11.5,2.5981,0;10.5,2.5981,0;17.5,2.5981,0;8.5,.866,0;12.232,1.5981,0;13.5,1.5981,0;13.5,3.5981,0;8.5,2.5981,0;10.5,1.5981,0;14.5,2.5981,0;12.5,2.5981,0;13.5,2.5981,0;.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;-3.5,-1.7321,0;1.75,1.299,0;10.067,-13.1519,0;11.799,-13.1519,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;11,-21.4019,0;10,-21.4019,0;10.5,-21.9019,0;17,1.5981,0;18,1.5981,0;17.5,1.0981,0;18.5,2.0981,0;18.5,3.0981,0;19,2.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.2321,0;3,1.2321,0;11,-14.4019,0;10,-14.4019,0;10.866,-11.9019,0;11.866,-11.9019,0;7,1.232,0;7,2.232,0;11.866,.0981,0;10.866,.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;10,-20.4019,0;11,-20.4019,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.2321,0;4,1.2321,0;11,-15.4019,0;10,-15.4019,0;10.866,-10.9019,0;11.866,-10.9019,0;6,1.232,0;6,2.232,0;11.866,-.9019,0;10.866,-.9019,0;-1.933,-4.5801,0;-1.067,-4.0801,0;10,-19.4019,0;11,-19.4019,0;5,2.232,0;5,1.232,0;11,-16.4019,0;10,-16.4019,0;10.866,-9.9019,0;11.866,-9.9019,0;11.866,-1.9019,0;10.866,-1.9019,0;10,-18.4019,0;11,-18.4019,0;11,-17.4019,0;10,-17.4019,0;10.866,-8.9019,0;11.866,-8.9019,0;11.866,-2.9019,0;10.866,-2.9019,0;10.866,-7.9019,0;11.866,-7.9019,0;11.866,-3.9019,0;10.866,-3.9019,0;10.866,-6.9019,0;11.866,-6.9019,0;11.866,-4.9019,0;10.866,-4.9019,0;10.866,-5.9019,0;11.866,-5.9019,0;16.5,2.0981,0;16.5,3.0981,0;15.5,3.0981,0;15.5,2.0981,0;9.5,2.0981,0;9.5,3.0981,0;11.5,2.0981,0;11.5,3.0981,0;10.5,3.0981,0;17.5,3.0981,0;
DuplicatesChEBI185304_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185304_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185304_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185304_s0_p7.sdf