CompChem-Database: details for selected entry

ChEBI178444_s0_p0 (94577)

FormulaC42H82NO8P
MW760.09
InChIKeyZQEXJQRMXISGOI-UXVJKGHBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds133
Rotat_Bonds44
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP13.79
logP12.9231
PSA144.19
MR220.807
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-560.86266
PM7_Total_Energy_ev-8996.5581
PM7_Electronic_Energy_ev-113176.38567
PM7_Dipole_Debye4.01343
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.612
PM7_LUMO_Energy_ev-0.565
PM7_COSMO_Area_square_ang791.14
PM7_COSMO_Volue_cubic_ang1094.96
PM7_Electron_Affinity_ev0.565
PM7_Ionization_Energy_ev9.612
PM7_Energy_Gap_ev9.047
PM7_Global_Hardness_ev4.5235
PM7_Global_Softness_ev0.22106775726760253
PM7_Chemical_Potential_ev-5.0885
PM7_Electronigativity_ev5.0885
PM7_Back_Donation_Energy_ev-1.130875
PM7_Electrophilicity_ev2.862035177406875
OPENEYE_Name[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxy-propyl] (~{Z})-docos-11-enoate
SMILESC(=CCCCCCCCCCC)CCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCCCCC/C=CCCCCCCCCCC
InChI1/C42H82NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h19-20,40H,3-18,21-39,43H2,1-2H3,(H,46,47)/f/h46H
InChI_3D1S/C42H82NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h19-20,40H,3-18,21-39,43H2,1-2H3,(H,46,47)/b20-19-/t40-/m1/s1
AuxInfo1/1/N:5,6,11,12,17,18,23,24,29,30,32,34,26,36,20,37,14,8,2,1,7,13,19,35,25,31,33,27,28,21,22,15,16,9,10,38,39,40,41,42,3,4,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:5,6,11,12,17,18,23,24,29,30,32,34,26,36,20,37,14,8,2,1,7,13,19,35,25,31,33,27,28,21,22,15,16,9,10,38,39,40,41,42,3,4,43,44,45,47,46,48,50,51,49,52/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s27;s26s29;s28;s30;s33;s34;s35s36;;s38;;;s40s41;s38;d3;d4;;;s3s40;s4s42;s39;s41;d46s47s50s51;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;s43;s43;s47;/rC:;-.5,-.866,0;-5,8.6603,0;-3.366,11.0263,0;4.5,-9.5263,0;-3.366,25.0263,0;-.5,.866,0;0,-1.7321,0;-4.5,7.7942,0;-3.366,12.0263,0;4,-8.6603,0;-3.366,24.0263,0;-1,1.7321,0;.5,-2.5981,0;-4,6.9282,0;-3.366,13.0263,0;3.5,-7.7942,0;-3.366,23.0263,0;-1.5,2.5981,0;1,-3.4641,0;-3.5,6.0622,0;-3.366,14.0263,0;3,-6.9282,0;-3.366,22.0263,0;-2,3.4641,0;1.5,-4.3301,0;-3,5.1962,0;-3.366,15.0263,0;2.5,-6.0622,0;-3.366,21.0263,0;-2.5,4.3301,0;2,-5.1962,0;-3.366,16.0263,0;-3.366,20.0263,0;-3.366,17.0263,0;-3.366,19.0263,0;-3.366,18.0263,0;.5,12.5263,0;.5,11.5263,0;-3.5,9.5263,0;-1.5,9.5263,0;-2.5,9.5263,0;.5,13.5263,0;-6,8.6603,0;-4.2321,10.5263,0;1.5,9.5263,0;.5,8.5263,0;-4.5,9.5263,0;-2.5,10.5263,0;.5,10.5263,0;-.5,9.5263,0;.5,9.5263,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-3.866,25.0263,0;-2.866,25.0263,0;-3.366,25.5263,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-4.933,7.5442,0;-4.067,8.0442,0;-3.866,12.0263,0;-2.866,12.0263,0;3.567,-8.9103,0;4.433,-8.4103,0;-2.866,24.0263,0;-3.866,24.0263,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-4.433,6.6782,0;-3.567,7.1782,0;-3.866,13.0263,0;-2.866,13.0263,0;3.067,-8.0442,0;3.933,-7.5442,0;-2.866,23.0263,0;-3.866,23.0263,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.866,14.0263,0;-2.866,14.0263,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.866,22.0263,0;-3.866,22.0263,0;-1.567,3.7141,0;-2.433,3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.866,15.0263,0;-2.866,15.0263,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.866,21.0263,0;-3.866,21.0263,0;-2.067,4.5801,0;-2.933,4.0801,0;2.433,-4.9462,0;1.567,-5.4462,0;-3.866,16.0263,0;-2.866,16.0263,0;-2.866,20.0263,0;-3.866,20.0263,0;-3.866,17.0263,0;-2.866,17.0263,0;-2.866,19.0263,0;-3.866,19.0263,0;-3.866,18.0263,0;-2.866,18.0263,0;1,12.5263,0;0,12.5263,0;1,11.5263,0;0,11.5263,0;-3.5,9.0263,0;-3.5,10.0263,0;-1.5,10.0263,0;-1.5,9.0263,0;-2.5,9.0263,0;.933,13.7763,0;.067,13.7763,0;.933,8.2763,0;
DuplicatesChEBI178444_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178444_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178444_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178444_s0_p0.sdf