CompChem-Database: details for selected entry

ChEBI188257_s0 (102607)

FormulaC48H93O11P
MW877.23
InChIKeyHLSZVIULNVUBQI-ALWMSJCMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms153
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds152
Rotat_Bonds52
Unbranched_Chain13
Chiral_Centers2
ONatoms11
HB_Donor2
HB_Acceptor6
OpenEye_HB_Donors2
OpenEye_HB_Acceptors5
Lipinski_HB_Donors2
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP16.37
logP13.5824
PSA164.7
MR249.862
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-747.87353
PM7_Total_Energy_ev-10583.4796
PM7_Electronic_Energy_ev-148374.84467
PM7_Dipole_Debye4.43354
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.037
PM7_LUMO_Energy_ev-0.495
PM7_COSMO_Area_square_ang858.04
PM7_COSMO_Volue_cubic_ang1242.97
PM7_Electron_Affinity_ev0.495
PM7_Ionization_Energy_ev10.037
PM7_Energy_Gap_ev9.542
PM7_Global_Hardness_ev4.771
PM7_Global_Softness_ev0.2095996646405366
PM7_Chemical_Potential_ev-5.266
PM7_Electronigativity_ev5.266
PM7_Back_Donation_Energy_ev-1.19275
PM7_Electrophilicity_ev2.9061785789142736
OPENEYE_Name[(2~{S})-3-[[(2~{S})-2,3-di(tetradecanoyloxy)propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] tetradecanoate
SMILESC(=O)(CCCCCCCCCCCCC)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)O
Canonical_SMILESCCCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OC[C@H](COC(=O)CCCCCCCCCCCCC)O)O)COC(=O)CCCCCCCCCCCCC
InChI1/C48H93O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-46(50)55-40-44(49)41-57-60(53,54)58-43-45(59-48(52)39-36-33-30-27-24-21-18-15-12-9-6-3)42-56-47(51)38-35-32-29-26-23-20-17-14-11-8-5-2/h44-45,49H,4-43H2,1-3H3,(H,53,54)/f/h53H
InChI_3D1S/C48H93O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-46(50)55-40-44(49)41-57-60(53,54)58-43-45(59-48(52)39-36-33-30-27-24-21-18-15-12-9-6-3)42-56-47(51)38-35-32-29-26-23-20-17-14-11-8-5-2/h44-45,49H,4-43H2,1-3H3,(H,53,54)/t44-,45-/m0/s1
AuxInfo1/1/N:4,5,6,10,11,12,16,17,18,22,23,24,28,29,30,34,35,36,40,41,42,37,38,39,31,32,33,25,26,27,19,20,21,13,14,15,7,8,9,43,45,44,46,47,48,1,2,3,53,49,50,51,52,54,55,56,58,59,57,60/E:(53,54)/F:4,5,6,10,11,12,16,17,18,22,23,24,28,29,30,34,35,36,40,41,42,37,38,39,31,32,33,25,26,27,19,20,21,13,14,15,7,8,9,43,45,44,46,47,48,1,2,3,53,49,50,51,54,52,55,56,58,59,57,60/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34s37;s35s38;s36s39;;;;;s43s45;s44s46;d1;d2;d3;;s47;;s1s43;s2s44;s3s48;s45;s46;d52s54s58s59;s4;s4;s4;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;s48;s53;s54;/rC:;7.1962,3.1961,0;4.5981,1.9641,0;-6.5,-11.2583,0;7.1962,16.1961,0;-1.9019,-9.2942,0;-.5,-.866,0;7.1962,4.1961,0;4.0981,1.0981,0;-6,-10.3923,0;7.1962,15.1961,0;-1.4019,-8.4282,0;-1,-1.7321,0;7.1962,5.1961,0;3.5981,.232,0;-5.5,-9.5263,0;7.1962,14.1961,0;-.9019,-7.5622,0;-1.5,-2.5981,0;7.1962,6.1961,0;3.0981,-.634,0;-5,-8.6603,0;7.1962,13.1961,0;-.4019,-6.6962,0;-2,-3.4641,0;7.1962,7.1961,0;2.5981,-1.5,0;-4.5,-7.7942,0;7.1962,12.1961,0;.0981,-5.8301,0;-2.5,-4.3301,0;7.1962,8.1961,0;2.0981,-2.366,0;-4,-6.9282,0;7.1962,11.1961,0;.5981,-4.9641,0;-3,-5.1962,0;7.1962,9.1961,0;1.5981,-3.2321,0;-3.5,-6.0622,0;7.1962,10.1961,0;1.0981,-4.0981,0;0,1.7321,0;5.4641,3.1961,0;1,3.4641,0;3.7321,4.1962,0;.5,2.5981,0;4.5981,3.6962,0;1,0,0;8.0622,2.6961,0;5.5981,1.9641,0;1.134,5.6962,0;-.366,3.0981,0;2.5,6.0622,0;-.5,.866,0;6.3301,2.6961,0;4.0981,2.8301,0;1.5,4.3301,0;2.866,4.6962,0;2,5.1962,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;7.6962,16.1961,0;6.6962,16.1961,0;7.1962,16.6961,0;-1.4689,-9.5442,0;-2.3349,-9.0442,0;-2.1519,-9.7272,0;-.933,-.616,0;-.067,-1.116,0;7.6962,4.1961,0;6.6962,4.1961,0;4.5311,.8481,0;3.6651,1.3481,0;-6.433,-10.1423,0;-5.567,-10.6423,0;6.6962,15.1961,0;7.6962,15.1961,0;-1.8349,-8.1782,0;-.9689,-8.6782,0;-.567,-1.9821,0;-1.433,-1.4821,0;7.6962,5.1961,0;6.6962,5.1961,0;4.0311,-.018,0;3.1651,.482,0;-5.933,-9.2763,0;-5.067,-9.7763,0;6.6962,14.1961,0;7.6962,14.1961,0;-1.3349,-7.3122,0;-.4689,-7.8122,0;-1.067,-2.8481,0;-1.933,-2.3481,0;7.6962,6.1961,0;6.6962,6.1961,0;3.5311,-.884,0;2.6651,-.384,0;-5.433,-8.4103,0;-4.567,-8.9103,0;6.6962,13.1961,0;7.6962,13.1961,0;-.8349,-6.4462,0;.0311,-6.9462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;7.6962,7.1961,0;6.6962,7.1961,0;3.0311,-1.75,0;2.1651,-1.25,0;-4.933,-7.5442,0;-4.067,-8.0442,0;6.6962,12.1961,0;7.6962,12.1961,0;-.3349,-5.5801,0;.5311,-6.0801,0;-2.067,-4.5801,0;-2.933,-4.0801,0;7.6962,8.1961,0;6.6962,8.1961,0;2.5311,-2.616,0;1.6651,-2.116,0;-4.433,-6.6782,0;-3.567,-7.1782,0;6.6962,11.1961,0;7.6962,11.1961,0;.1651,-4.7141,0;1.0311,-5.2141,0;-2.567,-5.4462,0;-3.433,-4.9462,0;7.6962,9.1961,0;6.6962,9.1961,0;2.0311,-3.4821,0;1.1651,-2.9821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;6.6962,10.1961,0;7.6962,10.1961,0;.6651,-3.8481,0;1.5311,-4.3481,0;.433,1.4821,0;-.433,1.9821,0;5.7141,3.6292,0;5.2141,2.7631,0;.567,3.7141,0;1.433,3.2141,0;3.4821,3.7631,0;3.9821,4.6292,0;.933,2.3481,0;4.8481,4.1292,0;-.799,2.8481,0;2.25,6.4952,0;
DuplicatesChEBI188257_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188257_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188257_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188257_s0.sdf