CompChem-Database: details for selected entry

ChEBI184623_s0_p0 (99324)

FormulaC53H104NO8P
MW914.38
InChIKeyMTYZXHQAIRJTJM-DWJIEDQXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms167
Number_Heavy_Atoms63
Number_Rings0
Number_Bonds166
Rotat_Bonds55
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP19.22
logP17.2142
PSA144.19
MR273.684
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-619.03683
PM7_Total_Energy_ev-10646.23455
PM7_Electronic_Energy_ev-138632.68394
PM7_Dipole_Debye5.15375
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.631
PM7_LUMO_Energy_ev-0.411
PM7_COSMO_Area_square_ang1009.69
PM7_COSMO_Volue_cubic_ang1342.61
PM7_Electron_Affinity_ev0.411
PM7_Ionization_Energy_ev9.631
PM7_Energy_Gap_ev9.22
PM7_Global_Hardness_ev4.61
PM7_Global_Softness_ev0.21691973969631237
PM7_Chemical_Potential_ev-5.021
PM7_Electronigativity_ev5.021
PM7_Back_Donation_Energy_ev-1.1525
PM7_Electrophilicity_ev2.7343211496746203
OPENEYE_Name[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-tetracos-15-enoyl]oxy-propyl] tetracosanoate
SMILESC(=CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OCCN)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/h57H
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)/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:6,5,12,11,18,17,24,23,29,25,33,19,37,13,40,7,42,1,44,2,46,8,48,14,47,20,45,26,43,30,41,34,39,38,35,36,31,32,27,28,21,22,15,16,9,10,49,50,51,52,53,3,4,54,55,56,58,57,59,61,62,60,63/rA:167cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s58;/rC:;-.5,-.866,0;-16.866,.768,0;-14.5,-.866,0;-4,6.9282,0;-16.866,23.768,0;-.5,.866,0;-1.5,-.866,0;-16.866,1.768,0;-13.5,-.866,0;-3.5,6.0622,0;-16.866,22.768,0;-1,1.7321,0;-2.5,-.866,0;-16.866,2.768,0;-12.5,-.866,0;-3,5.1962,0;-16.866,21.768,0;-1.5,2.5981,0;-3.5,-.866,0;-16.866,3.768,0;-11.5,-.866,0;-2.5,4.3301,0;-16.866,20.768,0;-2,3.4641,0;-4.5,-.866,0;-16.866,4.768,0;-10.5,-.866,0;-16.866,19.768,0;-5.5,-.866,0;-16.866,5.768,0;-9.5,-.866,0;-16.866,18.768,0;-6.5,-.866,0;-16.866,6.768,0;-8.5,-.866,0;-16.866,17.768,0;-7.5,-.866,0;-16.866,7.768,0;-16.866,16.768,0;-16.866,8.768,0;-16.866,15.768,0;-16.866,9.768,0;-16.866,14.768,0;-16.866,10.768,0;-16.866,13.768,0;-16.866,11.768,0;-16.866,12.768,0;-13,-4.732,0;-14,-4.732,0;-16,-.732,0;-16,-2.732,0;-16,-1.732,0;-12,-4.732,0;-17.7321,.268,0;-15,0,0;-16,-5.732,0;-17,-4.732,0;-16,.268,0;-15,-1.732,0;-15,-4.732,0;-16,-3.732,0;-16,-4.732,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-17.366,23.768,0;-16.366,23.768,0;-16.866,24.268,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-17.366,1.768,0;-16.366,1.768,0;-13.5,-.366,0;-13.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-16.366,22.768,0;-17.366,22.768,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-17.366,2.768,0;-16.366,2.768,0;-12.5,-.366,0;-12.5,-1.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-16.366,21.768,0;-17.366,21.768,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-17.366,3.768,0;-16.366,3.768,0;-11.5,-.366,0;-11.5,-1.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-16.366,20.768,0;-17.366,20.768,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-17.366,4.768,0;-16.366,4.768,0;-10.5,-.366,0;-10.5,-1.366,0;-16.366,19.768,0;-17.366,19.768,0;-5.5,-1.366,0;-5.5,-.366,0;-17.366,5.768,0;-16.366,5.768,0;-9.5,-.366,0;-9.5,-1.366,0;-16.366,18.768,0;-17.366,18.768,0;-6.5,-1.366,0;-6.5,-.366,0;-17.366,6.768,0;-16.366,6.768,0;-8.5,-.366,0;-8.5,-1.366,0;-16.366,17.768,0;-17.366,17.768,0;-7.5,-1.366,0;-7.5,-.366,0;-17.366,7.768,0;-16.366,7.768,0;-16.366,16.768,0;-17.366,16.768,0;-17.366,8.768,0;-16.366,8.768,0;-16.366,15.768,0;-17.366,15.768,0;-17.366,9.768,0;-16.366,9.768,0;-16.366,14.768,0;-17.366,14.768,0;-17.366,10.768,0;-16.366,10.768,0;-16.366,13.768,0;-17.366,13.768,0;-17.366,11.768,0;-16.366,11.768,0;-16.366,12.768,0;-17.366,12.768,0;-13,-4.232,0;-13,-5.232,0;-14,-5.232,0;-14,-4.232,0;-16.5,-.732,0;-15.5,-.732,0;-15.5,-2.732,0;-16.5,-2.732,0;-16.5,-1.732,0;-11.75,-4.299,0;-11.75,-5.1651,0;-17.25,-5.1651,0;
DuplicatesChEBI184623_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184623_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184623_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184623_s0_p0.sdf