CompChem-Database: details for selected entry

ChEBI178455_s0_p7 (94589)

FormulaC42H82NO8P
MW760.09
InChIKeyAHZWSXIVPHUMBV-ZGQWZVPSNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms135
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds134
Rotat_Bonds44
Unbranched_Chain18
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP13.13
logP11.506
PSA145.81
MR222.064
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-545.72664
PM7_Total_Energy_ev-8995.57668
PM7_Electronic_Energy_ev-122404.06798
PM7_Dipole_Debye5.54613
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.177
PM7_LUMO_Energy_ev0.299
PM7_COSMO_Area_square_ang733.67
PM7_COSMO_Volue_cubic_ang1097.56
PM7_Electron_Affinity_ev-0.299
PM7_Ionization_Energy_ev9.177
PM7_Energy_Gap_ev9.476
PM7_Global_Hardness_ev4.738
PM7_Global_Softness_ev0.21105951878429718
PM7_Chemical_Potential_ev-4.439
PM7_Electronigativity_ev4.439
PM7_Back_Donation_Energy_ev-1.1845
PM7_Electrophilicity_ev2.0794344660194173
OPENEYE_Name2-azaniumylethyl [(2~{R})-2-[(~{Z})-nonadec-9-enoyl]oxy-3-octadecanoyloxy-propyl] phosphate
SMILESC(=CCCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCCC)CO[P@](=O)(OCC[NH3+])O
InChI1/C42H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,40H,3-18,20,22-39,43H2,1-2H3,(H,46,47)/f/h43H
InChI_3D1S/C42H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,40H,3-18,20,22-39,43H2,1-2H3,(H,46,47)/p+1/b21-19-/t40-/m1/s1
AuxInfo1/1/N:5,6,11,12,17,18,23,24,28,29,26,31,20,33,14,35,8,37,2,36,1,34,7,32,13,30,19,27,25,21,22,15,16,9,10,38,39,40,41,42,3,4,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:m/E:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s22;s20;s21;s23s26;s24;s27;s29;s30;s31;s32;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;s43;/rC:;-.5,-.866,0;.2321,6.3301,0;-2.634,6.5622,0;4,-8.6603,0;8.732,-8.3923,0;-.5,.866,0;0,-1.7321,0;.7321,5.4641,0;-3.5,6.0622,0;3.5,-7.7942,0;8.232,-7.5263,0;-1,1.7321,0;.5,-2.5981,0;1.2321,4.5981,0;-3,5.1962,0;3,-6.9282,0;7.732,-6.6603,0;-1.5,2.5981,0;1,-3.4641,0;1.7321,3.7321,0;-2.5,4.3301,0;2.5,-6.0622,0;7.232,-5.7942,0;-2,3.4641,0;1.5,-4.3301,0;2.2321,2.866,0;2,-5.1962,0;6.732,-4.9282,0;2.7321,2,0;6.232,-4.0622,0;3.232,1.134,0;5.732,-3.1962,0;3.732,.2679,0;5.232,-2.3301,0;4.232,-.5981,0;4.732,-1.4641,0;-4.7679,13.2583,0;-4.2679,12.3923,0;-1.2679,7.1962,0;-2.2679,8.9282,0;-1.7679,8.0622,0;-5.2679,14.1244,0;.7321,7.1962,0;-1.7679,6.0622,0;-4.134,10.1603,0;-2.4019,11.1603,0;-.7679,6.3301,0;-2.634,7.5622,0;-3.7679,11.5263,0;-2.7679,9.7942,0;-3.2679,10.6603,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;9.1651,-8.1423,0;8.299,-8.6423,0;8.982,-8.8253,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;1.1651,5.7141,0;.299,5.2141,0;-3.933,5.8122,0;-3.75,6.4952,0;3.067,-8.0442,0;3.933,-7.5442,0;7.799,-7.7763,0;8.6651,-7.2763,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.6651,4.8481,0;.799,4.3481,0;-2.567,5.4462,0;-3.433,4.9462,0;2.567,-7.1782,0;3.433,-6.6782,0;7.299,-6.9103,0;8.1651,-6.4103,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;2.1651,3.982,0;1.299,3.4821,0;-2.067,4.5801,0;-2.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;6.799,-6.0442,0;7.6651,-5.5442,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.6651,3.116,0;1.799,2.616,0;1.567,-5.4462,0;2.433,-4.9462,0;6.299,-5.1782,0;7.1651,-4.6782,0;3.1651,2.25,0;2.299,1.75,0;5.799,-4.3122,0;6.6651,-3.8122,0;3.6651,1.384,0;2.799,.884,0;5.299,-3.4462,0;6.1651,-2.9462,0;4.1651,.5179,0;3.299,.0179,0;4.799,-2.5801,0;5.6651,-2.0801,0;4.6651,-.3481,0;3.799,-.8481,0;4.299,-1.7141,0;5.1651,-1.2141,0;-4.3349,13.5083,0;-5.201,13.0083,0;-3.8349,12.6423,0;-4.701,12.1423,0;-.8349,7.4462,0;-1.701,6.9462,0;-2.701,8.6782,0;-1.8349,9.1782,0;-1.3349,8.3122,0;-4.8349,14.3744,0;-5.701,13.8744,0;-5.5179,14.5574,0;
DuplicatesChEBI178455_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178455_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178455_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178455_s0_p7.sdf