CompChem-Database: details for selected entry

ChEBI184623_s0_p7 (99325)

FormulaC53H104NO8P
MW914.38
InChIKeyMTYZXHQAIRJTJM-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms168
Number_Heavy_Atoms63
Number_Rings0
Number_Bonds167
Rotat_Bonds55
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP18.56
logP15.7971
PSA145.81
MR274.941
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-600.12239
PM7_Total_Energy_ev-10645.45954
PM7_Electronic_Energy_ev-137495.182
PM7_Dipole_Debye12.00438
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.015
PM7_LUMO_Energy_ev0.657
PM7_COSMO_Area_square_ang1015.89
PM7_COSMO_Volue_cubic_ang1330.38
PM7_Electron_Affinity_ev-0.657
PM7_Ionization_Energy_ev9.015
PM7_Energy_Gap_ev9.672
PM7_Global_Hardness_ev4.836
PM7_Global_Softness_ev0.20678246484698098
PM7_Chemical_Potential_ev-4.179
PM7_Electronigativity_ev4.179
PM7_Back_Donation_Energy_ev-1.209
PM7_Electrophilicity_ev1.8056287220843672
OPENEYE_Name2-azaniumylethyl [(2~{R})-3-tetracosanoyloxy-2-[(~{Z})-tetracos-15-enoyl]oxy-propyl] phosphate
SMILESC(=CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OCC[NH3+])O
InChI1/C53H104NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(55)59-49-51(50-61-63(57,58)60-48-47-54)62-53(56)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,51H,3-17,19,21-50,54H2,1-2H3,(H,57,58)/f/h54H
InChI_3D1S/C53H104NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(55)59-49-51(50-61-63(57,58)60-48-47-54)62-53(56)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,51H,3-17,19,21-50,54H2,1-2H3,(H,57,58)/p+1/b20-18-/t51-/m1/s1
AuxInfo1/1/N:6,5,12,11,18,17,24,23,29,25,33,19,37,13,40,7,42,1,44,2,46,8,48,14,47,20,45,26,43,30,41,34,39,38,35,36,31,32,27,28,21,22,15,16,9,10,49,50,51,52,53,3,4,54,55,56,57,58,59,61,62,60,63/E:(57,58)/F:m/E:m/rA:167cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20;s21;s22;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34s36;s35;s37;s39;s40;s41;s42;s43;s44;s45;s46s47;;s49;;;s51s52;s49;d3;d4;;;s3s51;s4s53;s50;s52;d57s58s61s62;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s49;s50;s50;s51;s51;s52;s52;s53;s54;s54;s54;/rC:;-.5,-.866,0;-16.866,-2.5,0;-14.5,-.866,0;-4,6.9282,0;-16.866,-25.5,0;-.5,.866,0;-1.5,-.866,0;-16.866,-3.5,0;-13.5,-.866,0;-3.5,6.0622,0;-16.866,-24.5,0;-1,1.7321,0;-2.5,-.866,0;-16.866,-4.5,0;-12.5,-.866,0;-3,5.1962,0;-16.866,-23.5,0;-1.5,2.5981,0;-3.5,-.866,0;-16.866,-5.5,0;-11.5,-.866,0;-2.5,4.3301,0;-16.866,-22.5,0;-2,3.4641,0;-4.5,-.866,0;-16.866,-6.5,0;-10.5,-.866,0;-16.866,-21.5,0;-5.5,-.866,0;-16.866,-7.5,0;-9.5,-.866,0;-16.866,-20.5,0;-6.5,-.866,0;-16.866,-8.5,0;-8.5,-.866,0;-16.866,-19.5,0;-7.5,-.866,0;-16.866,-9.5,0;-16.866,-18.5,0;-16.866,-10.5,0;-16.866,-17.5,0;-16.866,-11.5,0;-16.866,-16.5,0;-16.866,-12.5,0;-16.866,-15.5,0;-16.866,-13.5,0;-16.866,-14.5,0;-16,6,0;-16,5,0;-16,-1,0;-16,1,0;-16,0,0;-16,7,0;-17.7321,-2,0;-15,-1.7321,0;-15,3,0;-17,3,0;-16,-2,0;-15,0,0;-16,4,0;-16,2,0;-16,3,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-17.366,-25.5,0;-16.366,-25.5,0;-16.866,-26,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-17.366,-3.5,0;-16.366,-3.5,0;-13.5,-1.366,0;-13.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-16.366,-24.5,0;-17.366,-24.5,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-17.366,-4.5,0;-16.366,-4.5,0;-12.5,-1.366,0;-12.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-16.366,-23.5,0;-17.366,-23.5,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-17.366,-5.5,0;-16.366,-5.5,0;-11.5,-1.366,0;-11.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-16.366,-22.5,0;-17.366,-22.5,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-17.366,-6.5,0;-16.366,-6.5,0;-10.5,-1.366,0;-10.5,-.366,0;-16.366,-21.5,0;-17.366,-21.5,0;-5.5,-.366,0;-5.5,-1.366,0;-17.366,-7.5,0;-16.366,-7.5,0;-9.5,-1.366,0;-9.5,-.366,0;-16.366,-20.5,0;-17.366,-20.5,0;-6.5,-.366,0;-6.5,-1.366,0;-17.366,-8.5,0;-16.366,-8.5,0;-8.5,-1.366,0;-8.5,-.366,0;-16.366,-19.5,0;-17.366,-19.5,0;-7.5,-.366,0;-7.5,-1.366,0;-17.366,-9.5,0;-16.366,-9.5,0;-16.366,-18.5,0;-17.366,-18.5,0;-17.366,-10.5,0;-16.366,-10.5,0;-16.366,-17.5,0;-17.366,-17.5,0;-17.366,-11.5,0;-16.366,-11.5,0;-16.366,-16.5,0;-17.366,-16.5,0;-17.366,-12.5,0;-16.366,-12.5,0;-16.366,-15.5,0;-17.366,-15.5,0;-17.366,-13.5,0;-16.366,-13.5,0;-16.366,-14.5,0;-17.366,-14.5,0;-15.5,6,0;-16.5,6,0;-16.5,5,0;-15.5,5,0;-16.5,-1,0;-15.5,-1,0;-15.5,1,0;-16.5,1,0;-16.5,0,0;-15.5,7,0;-16.5,7,0;-16,7.5,0;
DuplicatesChEBI184623_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184623_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184623_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184623_s0_p7.sdf