CompChem-Database: details for selected entry

ChEBI186490_s0_p7 (101017)

FormulaC42H81N2O6P
MW741.09
InChIKeyCQKXJYQFNKJIIB-MYFIFYGHNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms51
Number_Rings0
Number_Bonds132
Rotat_Bonds42
Unbranched_Chain23
Chiral_Centers2
ONatoms8
HB_Donor4
HB_Acceptor4
OpenEye_HB_Donors5
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP11.78
logP11.2297
PSA142.54
MR222.71
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-421.71162
PM7_Total_Energy_ev-8576.40355
PM7_Electronic_Energy_ev-111656.78768
PM7_Dipole_Debye13.07686
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.614
PM7_LUMO_Energy_ev-0.392
PM7_COSMO_Area_square_ang787.15
PM7_COSMO_Volue_cubic_ang1074.4
PM7_Electron_Affinity_ev0.392
PM7_Ionization_Energy_ev8.614
PM7_Energy_Gap_ev8.222
PM7_Global_Hardness_ev4.111
PM7_Global_Softness_ev0.24324981756263683
PM7_Chemical_Potential_ev-4.503
PM7_Electronigativity_ev4.503
PM7_Back_Donation_Energy_ev-1.02775
PM7_Electrophilicity_ev2.4661893699829727
OPENEYE_Name2-azaniumylethyl [(2~{S},3~{S},4~{E},6~{E})-3-hydroxy-2-[[(~{Z})-tetracos-15-enoyl]amino]hexadeca-4,6-dienyl] phosphate
SMILESC(=CCCCCCCCCC)C=CC(C(COP(=O)([O-])OCC[NH3+])NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O
Canonical_SMILESCCCCCCCCC/C=C/C=C/[C@@H]([C@@H](NC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OCC[NH3+])O)O
InChI1/C42H81N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-42(46)44-40(39-50-51(47,48)49-38-37-43)41(45)35-33-31-29-27-25-14-12-10-8-6-4-2/h16-17,29,31,33,35,40-41,45H,3-15,18-28,30,32,34,36-39,43H2,1-2H3,(H,44,46)(H,47,48)/f/h43-44H
InChI_3D1S/C42H81N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-42(46)44-40(39-50-51(47,48)49-38-37-43)41(45)35-33-31-29-27-25-14-12-10-8-6-4-2/h16-17,29,31,33,35,40-41,45H,3-15,18-28,30,32,34,36-39,43H2,1-2H3,(H,44,46)(H,47,48)/p+1/b17-16-,31-29+,35-33+/t40-,41-/m0/s1
AuxInfo1/1/N:8,9,14,15,20,21,26,27,29,32,23,28,17,22,11,5,6,12,18,24,30,33,35,37,16,36,10,34,3,31,1,25,2,19,4,13,38,39,40,42,41,7,43,44,47,45,46,48,49,50,51/E:(47,48)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOO-OOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s26;s24;s25;s27s28;s30;s31;s33;s34;s35s36;;s38;;s4;s40s41;s38;s7s42;d7;;s41;;s39;s40;d46s48s49s50;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;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;s43;s43;s44;s47;s43;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;10.4904,-12.0981,0;10.4904,-11.0981,0;-1.634,-4.0981,0;17.4186,-16.0981,0;4,8.6603,0;0,1.7321,0;11.3564,-12.5981,0;9.6244,-10.5981,0;-.7679,-4.5981,0;16.5526,-15.5981,0;3.5,7.7942,0;.5,2.5981,0;12.2224,-13.0981,0;8.7583,-10.0981,0;.0981,-5.0981,0;15.6865,-15.0981,0;3,6.9282,0;1,3.4641,0;13.0885,-13.5981,0;7.8923,-9.5981,0;.9641,-5.5981,0;14.8205,-14.5981,0;2.5,6.0622,0;1.5,4.3301,0;13.9545,-14.0981,0;7.0263,-9.0981,0;1.8301,-6.0981,0;2,5.1962,0;6.1603,-8.5981,0;2.6962,-6.5981,0;5.2942,-8.0981,0;3.5622,-7.0981,0;4.4282,-7.5981,0;-5.5,-7.7942,0;-5,-6.9282,0;-3,-3.4641,0;-2,-1.7321,0;-2.5,-2.5981,0;-6,-8.6603,0;-1.634,-3.0981,0;-2.5,-4.5981,0;-4.866,-4.6962,0;-2.866,-1.2321,0;-3.134,-5.6962,0;-4.5,-6.0622,0;-3.5,-4.3301,0;-4,-5.1962,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;10.0574,-12.3481,0;10.9234,-10.8481,0;17.6686,-15.665,0;17.1686,-16.5311,0;17.8516,-16.3481,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;-.433,1.9821,0;.433,1.4821,0;11.6064,-12.1651,0;11.1064,-13.0311,0;9.3744,-11.0311,0;9.8744,-10.1651,0;-1.0179,-5.0311,0;-.5179,-4.1651,0;16.3026,-16.0311,0;16.8026,-15.165,0;3.933,7.5442,0;3.067,8.0442,0;.067,2.8481,0;.933,2.3481,0;12.4724,-12.6651,0;11.9724,-13.5311,0;8.5083,-10.5311,0;9.0083,-9.6651,0;-.1519,-5.5311,0;.3481,-4.6651,0;15.4365,-15.5311,0;15.9365,-14.6651,0;3.433,6.6782,0;2.567,7.1782,0;.567,3.7141,0;1.433,3.2141,0;13.3385,-13.1651,0;12.8385,-14.0311,0;7.6423,-10.0311,0;8.1423,-9.1651,0;.7141,-6.0311,0;1.2141,-5.1651,0;14.5705,-15.0311,0;15.0705,-14.1651,0;2.933,5.8122,0;2.067,6.3122,0;1.067,4.5801,0;1.933,4.0801,0;14.2045,-13.6651,0;13.7045,-14.5311,0;6.7763,-9.5311,0;7.2763,-8.6651,0;1.5801,-6.5311,0;2.0801,-5.6651,0;2.433,4.9462,0;1.567,5.4462,0;5.9103,-9.0311,0;6.4103,-8.1651,0;2.4462,-7.0311,0;2.9462,-6.1651,0;5.0442,-8.5311,0;5.5442,-7.6651,0;3.8122,-6.6651,0;3.3122,-7.5311,0;4.1782,-8.0311,0;4.6782,-7.1651,0;-5.933,-7.5442,0;-5.067,-8.0442,0;-4.567,-7.1782,0;-5.433,-6.6782,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-1.567,-1.9821,0;-2.933,-2.3481,0;-6.433,-8.4103,0;-5.567,-8.9103,0;-1.201,-2.8481,0;-2.866,-.7321,0;-6.25,-9.0933,0;
DuplicatesChEBI186490_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186490_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186490_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186490_s0_p7.sdf