CompChem-Database: details for selected entry

ChEBI184906_s0_p7 (99595)

FormulaC52H102NO8P
MW900.35
InChIKeyWMIBGHUYASUEJQ-ALWMSJCMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms165
Number_Heavy_Atoms62
Number_Rings0
Number_Bonds164
Rotat_Bonds54
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP18.07
logP14.9682
PSA134.78
MR270.229
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-595.62528
PM7_Total_Energy_ev-10495.46325
PM7_Electronic_Energy_ev-138774.56462
PM7_Dipole_Debye10.70867
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.003
PM7_LUMO_Energy_ev0.446
PM7_COSMO_Area_square_ang980.22
PM7_COSMO_Volue_cubic_ang1285.44
PM7_Electron_Affinity_ev-0.446
PM7_Ionization_Energy_ev9.003
PM7_Energy_Gap_ev9.449
PM7_Global_Hardness_ev4.7245
PM7_Global_Softness_ev0.21166260979997883
PM7_Chemical_Potential_ev-4.2785
PM7_Electronigativity_ev4.2785
PM7_Back_Donation_Energy_ev-1.181125
PM7_Electrophilicity_ev1.9373015398454863
OPENEYE_Name[(2~{S})-3-docosanoyloxy-2-[(~{Z})-tetracos-15-enoyl]oxy-propyl] 2-(methylammonio)ethyl phosphate
SMILESC(=CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH2+]C)CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OCC[NH2+]C)O
InChI1/C52H102NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53-3)48-58-51(54)44-42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-5-2/h18,20,50,53H,4-17,19,21-49H2,1-3H3,(H,56,57)/f/h53H
InChI_3D1S/C52H102NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53-3)48-58-51(54)44-42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-5-2/h18,20,50,53H,4-17,19,21-49H2,1-3H3,(H,56,57)/p+1/b20-18-/t50-/m0/s1
AuxInfo1/1/N:5,6,7,12,13,18,19,24,25,26,30,20,34,14,38,8,41,1,43,2,45,9,47,15,21,46,27,44,31,42,35,40,39,36,37,32,33,28,29,22,23,16,17,10,11,48,49,50,51,52,3,4,53,54,55,56,57,58,60,61,59,62/E:(56,57)/F:m/E:m/rA:164cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s24;s21;s22;s23;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35s37;s36;s38;s40;s41;s42;s43;s44;s45s46;;s48;;;s50s51;s7s48;d3;d4;;;s3s50;s4s52;s49;s51;d56s57s60s61;s1;s2;s5;s5;s5;s6;s6;s6;s7;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;s53;s53;/rC:;-.5,-.866,0;-16.866,-2.5,0;-14.5,-.866,0;-4,6.9282,0;-16.866,-23.5,0;-16,8,0;-.5,.866,0;-1.5,-.866,0;-16.866,-3.5,0;-13.5,-.866,0;-3.5,6.0622,0;-16.866,-22.5,0;-1,1.7321,0;-2.5,-.866,0;-16.866,-4.5,0;-12.5,-.866,0;-3,5.1962,0;-16.866,-21.5,0;-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,-20.5,0;-2,3.4641,0;-4.5,-.866,0;-16.866,-6.5,0;-10.5,-.866,0;-16.866,-19.5,0;-5.5,-.866,0;-16.866,-7.5,0;-9.5,-.866,0;-16.866,-18.5,0;-6.5,-.866,0;-16.866,-8.5,0;-8.5,-.866,0;-16.866,-17.5,0;-7.5,-.866,0;-16.866,-9.5,0;-16.866,-16.5,0;-16.866,-10.5,0;-16.866,-15.5,0;-16.866,-11.5,0;-16.866,-14.5,0;-16.866,-12.5,0;-16.866,-13.5,0;-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,-23.5,0;-16.366,-23.5,0;-16.866,-24,0;-15.5,8,0;-16.5,8,0;-16,8.5,0;-.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,-22.5,0;-17.366,-22.5,0;-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,-21.5,0;-17.366,-21.5,0;-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,-20.5,0;-17.366,-20.5,0;-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,-19.5,0;-17.366,-19.5,0;-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,-18.5,0;-17.366,-18.5,0;-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,-17.5,0;-17.366,-17.5,0;-7.5,-.366,0;-7.5,-1.366,0;-17.366,-9.5,0;-16.366,-9.5,0;-16.366,-16.5,0;-17.366,-16.5,0;-17.366,-10.5,0;-16.366,-10.5,0;-16.366,-15.5,0;-17.366,-15.5,0;-17.366,-11.5,0;-16.366,-11.5,0;-16.366,-14.5,0;-17.366,-14.5,0;-17.366,-12.5,0;-16.366,-12.5,0;-16.366,-13.5,0;-17.366,-13.5,0;-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;-16.5,7,0;-15.5,7,0;
DuplicatesChEBI184906_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184906_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184906_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184906_s0_p7.sdf