CompChem-Database: details for selected entry

ChEBI180866_s0_p7 (96646)

FormulaC43H80NO7P
MW754.08
InChIKeyGOKCOIYNLBLTCL-UWJYMYAYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds132
Rotat_Bonds42
Unbranched_Chain19
Chiral_Centers1
ONatoms8
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors3
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP12.31
logP12.0451
PSA128.74
MR225.249
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-453.25184
PM7_Total_Energy_ev-8794.23808
PM7_Electronic_Energy_ev-117291.99353
PM7_Dipole_Debye8.6223
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.759
PM7_LUMO_Energy_ev0.589
PM7_COSMO_Area_square_ang732.72
PM7_COSMO_Volue_cubic_ang1060.87
PM7_Electron_Affinity_ev-0.589
PM7_Ionization_Energy_ev8.759
PM7_Energy_Gap_ev9.348
PM7_Global_Hardness_ev4.674
PM7_Global_Softness_ev0.2139495079161318
PM7_Chemical_Potential_ev-4.085
PM7_Electronigativity_ev4.085
PM7_Back_Donation_Energy_ev-1.1685
PM7_Electrophilicity_ev1.7851117886178862
OPENEYE_Name2-azaniumylethyl [(2~{R})-3-[(5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoyl]oxy-2-[(~{Z})-octadec-1-enoxy]propyl] phosphate
SMILESC(=CCC=CCCCCCCCC)CC=CCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC=CCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCC/C=CO[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCC/C=CC/C=CC/C=CCCCCCCCC
InChI1/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)49-40-42(41-51-52(46,47)50-39-37-44)48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,22,24,28,30,35,38,42H,3-16,18,20-21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/f/h44H
InChI_3D1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)49-40-42(41-51-52(46,47)50-39-37-44)48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,22,24,28,30,35,38,42H,3-16,18,20-21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/p+1/b19-17-,24-22-,30-28-,38-35-/t42-/m1/s1
AuxInfo1/1/N:10,11,18,19,23,24,27,28,29,31,25,33,21,35,15,37,6,38,4,36,13,2,34,1,32,12,30,3,26,5,22,14,16,20,7,17,39,8,40,41,42,43,9,44,45,46,47,48,49,50,51,52/E:(46,47)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;s1s3;s2s4;s5;s6;s7;s9;s10;s11;s14s17;s15;s16;s18;s19;s21;s22;s23;s24;s25s27;s26;s28;s30;s31;s32;s33;s34;s35;s36s37;;s39;;;s41s42;s39;d9;;;s8s43;s9s41;s40;s42;d46s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;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;s44;s44;s44;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-6.232,5.7942,0;-5.366,6.2942,0;-2.5,6.0622,0;4,-10.3923,0;-6.232,-10.2058,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-6.232,4.7942,0;-2,5.1962,0;3.5,-9.5263,0;-6.232,-9.2058,0;-1.5,4.3301,0;1,-5.1962,0;-6.232,3.7942,0;3,-8.6603,0;-6.232,-8.2058,0;1.5,-6.0622,0;-6.232,2.7942,0;2.5,-7.7942,0;-6.232,-7.2058,0;2,-6.9282,0;-6.232,1.7942,0;-6.232,-6.2058,0;-6.232,.7942,0;-6.232,-5.2058,0;-6.232,-.2058,0;-6.232,-4.2058,0;-6.232,-1.2058,0;-6.232,-3.2058,0;-6.232,-2.2058,0;-7.5,12.9904,0;-7,12.1244,0;-4,6.9282,0;-5,8.6603,0;-4.5,7.7942,0;-8,13.8564,0;-2,6.9282,0;-6.866,9.8923,0;-5.134,10.8923,0;-5.366,7.2942,0;-3.5,6.0622,0;-6.5,11.2583,0;-5.5,9.5263,0;-6,10.3923,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-6.6651,6.0442,0;-4.933,6.0442,0;3.567,-10.6423,0;4.433,-10.1423,0;4.25,-10.8253,0;-6.732,-10.2058,0;-5.732,-10.2058,0;-6.232,-10.7058,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.067,-4.5801,0;.933,-4.0801,0;-6.732,4.7942,0;-5.732,4.7942,0;-1.567,5.4462,0;-2.433,4.9462,0;3.933,-9.2763,0;3.067,-9.7763,0;-5.732,-9.2058,0;-6.732,-9.2058,0;-1.933,4.0801,0;-1.067,4.5801,0;.567,-5.4462,0;1.433,-4.9462,0;-6.732,3.7942,0;-5.732,3.7942,0;3.433,-8.4103,0;2.567,-8.9103,0;-5.732,-8.2058,0;-6.732,-8.2058,0;1.067,-6.3122,0;1.933,-5.8122,0;-6.732,2.7942,0;-5.732,2.7942,0;2.933,-7.5442,0;2.067,-8.0442,0;-5.732,-7.2058,0;-6.732,-7.2058,0;1.567,-7.1782,0;2.433,-6.6782,0;-6.732,1.7942,0;-5.732,1.7942,0;-5.732,-6.2058,0;-6.732,-6.2058,0;-6.732,.7942,0;-5.732,.7942,0;-5.732,-5.2058,0;-6.732,-5.2058,0;-6.732,-.2058,0;-5.732,-.2058,0;-5.732,-4.2058,0;-6.732,-4.2058,0;-6.732,-1.2058,0;-5.732,-1.2058,0;-5.732,-3.2058,0;-6.732,-3.2058,0;-6.732,-2.2058,0;-5.732,-2.2058,0;-7.933,12.7404,0;-7.067,13.2404,0;-6.567,12.3744,0;-7.433,11.8744,0;-3.567,7.1782,0;-4.433,6.6782,0;-5.433,8.4103,0;-4.567,8.9103,0;-4.067,8.0442,0;-8.433,13.6064,0;-7.567,14.1064,0;-8.25,14.2894,0;
DuplicatesChEBI180866_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180866_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180866_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180866_s0_p7.sdf