CompChem-Database: details for selected entry

ChEBI185335_s0 (99971)

FormulaC42H82O13P2
MW857.05
InChIKeyYATWIYWYMGEZHA-YQENEGPONA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms139
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds138
Rotat_Bonds49
Unbranched_Chain17
Chiral_Centers2
ONatoms13
HB_Donor4
HB_Acceptor8
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors4
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP12.42
logP11.3442
PSA214.97
MR231.333
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-855.41832
PM7_Total_Energy_ev-10465.50148
PM7_Electronic_Energy_ev-142885.37076
PM7_Dipole_Debye3.01653
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.701
PM7_LUMO_Energy_ev-0.693
PM7_COSMO_Area_square_ang742.25
PM7_COSMO_Volue_cubic_ang1187.85
PM7_Electron_Affinity_ev0.693
PM7_Ionization_Energy_ev9.701
PM7_Energy_Gap_ev9.008
PM7_Global_Hardness_ev4.504
PM7_Global_Softness_ev0.22202486678507993
PM7_Chemical_Potential_ev-5.197
PM7_Electronigativity_ev5.197
PM7_Back_Donation_Energy_ev-1.126
PM7_Electrophilicity_ev2.9983136101243337
OPENEYE_Name[(2~{R})-3-[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxy-2-[(~{Z})-octadec-11-enoyl]oxy-propyl] octadecanoate
SMILESC(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(COP(=O)(O)O)O)CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCC)CO[P@](=O)(OC[C@H](COP(=O)(O)O)O)O
InChI1/C42H82O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,39-40,43H,3-13,15,17-38H2,1-2H3,(H,49,50)(H2,46,47,48)/f/h46-47,49H
InChI_3D1S/C42H82O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,39-40,43H,3-13,15,17-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b16-14-/t39-,40+/m0/s1
AuxInfo1/1/N:6,5,12,11,18,17,23,19,27,13,30,7,32,1,34,2,36,8,35,14,33,20,31,24,29,28,25,26,21,22,15,16,9,10,39,40,37,38,42,41,3,4,47,43,44,45,48,49,46,50,51,53,55,54,52,56,57/E:(46,47,48)(49,50)/F:6,5,12,11,18,17,23,19,27,13,30,7,32,1,34,2,36,8,35,14,33,20,31,24,29,28,25,26,21,22,15,16,9,10,39,40,37,38,42,41,3,4,47,43,44,48,49,45,50,46,51,53,55,54,52,56,57/E:(46,47)/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s17;s14;s15;s16;s18;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31;s32;s33;s34s35;;;;;s37s38;s39s40;d3;d4;;;s42;;;;s3s37;s4s41;s39;s38;s40;d45s48s49s53;d46s50s54s55;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;s42;s47;s48;s49;s50;/rC:;-.5,-.866,0;-12.866,-2.5,0;-10.5,-.866,0;-3,5.1962,0;-12.866,-19.5,0;-.5,.866,0;-1.5,-.866,0;-12.866,-3.5,0;-9.5,-.866,0;-2.5,4.3301,0;-12.866,-18.5,0;-1,1.7321,0;-2.5,-.866,0;-12.866,-4.5,0;-8.5,-.866,0;-2,3.4641,0;-12.866,-17.5,0;-1.5,2.5981,0;-3.5,-.866,0;-12.866,-5.5,0;-7.5,-.866,0;-12.866,-16.5,0;-4.5,-.866,0;-12.866,-6.5,0;-6.5,-.866,0;-12.866,-15.5,0;-5.5,-.866,0;-12.866,-7.5,0;-12.866,-14.5,0;-12.866,-8.5,0;-12.866,-13.5,0;-12.866,-9.5,0;-12.866,-12.5,0;-12.866,-10.5,0;-12.866,-11.5,0;-12,-1,0;-12,1,0;-16,3,0;-14,3,0;-12,0,0;-15,3,0;-13.732,-2,0;-11,-1.7321,0;-19,3,0;-11,3,0;-15,2,0;-18,2,0;-18,4,0;-12,4,0;-12,-2,0;-11,0,0;-17,3,0;-12,2,0;-13,3,0;-18,3,0;-12,3,0;.5,0,0;-.25,-1.299,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-13.366,-19.5,0;-12.366,-19.5,0;-12.866,-20,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,-3.5,0;-12.366,-3.5,0;-9.5,-1.366,0;-9.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-12.366,-18.5,0;-13.366,-18.5,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-13.366,-4.5,0;-12.366,-4.5,0;-8.5,-1.366,0;-8.5,-.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-12.366,-17.5,0;-13.366,-17.5,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-13.366,-5.5,0;-12.366,-5.5,0;-7.5,-1.366,0;-7.5,-.366,0;-12.366,-16.5,0;-13.366,-16.5,0;-4.5,-.366,0;-4.5,-1.366,0;-13.366,-6.5,0;-12.366,-6.5,0;-6.5,-1.366,0;-6.5,-.366,0;-12.366,-15.5,0;-13.366,-15.5,0;-5.5,-.366,0;-5.5,-1.366,0;-13.366,-7.5,0;-12.366,-7.5,0;-12.366,-14.5,0;-13.366,-14.5,0;-13.366,-8.5,0;-12.366,-8.5,0;-12.366,-13.5,0;-13.366,-13.5,0;-13.366,-9.5,0;-12.366,-9.5,0;-12.366,-12.5,0;-13.366,-12.5,0;-13.366,-10.5,0;-12.366,-10.5,0;-12.366,-11.5,0;-13.366,-11.5,0;-12.5,-1,0;-11.5,-1,0;-11.5,1,0;-12.5,1,0;-16,3.5,0;-16,2.5,0;-14,2.5,0;-14,3.5,0;-12.5,0,0;-15,3.5,0;-15.433,1.75,0;-18.433,1.75,0;-17.567,4.25,0;-11.567,4.25,0;
DuplicatesChEBI185335_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185335_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185335_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185335_s0.sdf