CompChem-Database: details for selected entry

ChEBI191894_s0_p7 (105615)

FormulaC39H76NO7P
MW702.01
InChIKeyMGQJVOAOVWSVRA-JGQOHXQGNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms125
Number_Heavy_Atoms48
Number_Rings0
Number_Bonds124
Rotat_Bonds40
Unbranched_Chain19
Chiral_Centers1
ONatoms8
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors3
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP11.64
logP10.9327
PSA128.74
MR206.969
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-467.06194
PM7_Total_Energy_ev-8249.55508
PM7_Electronic_Energy_ev-107462.00285
PM7_Dipole_Debye7.58769
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.849
PM7_LUMO_Energy_ev0.802
PM7_COSMO_Area_square_ang672.5
PM7_COSMO_Volue_cubic_ang992.74
PM7_Electron_Affinity_ev-0.802
PM7_Ionization_Energy_ev8.849
PM7_Energy_Gap_ev9.651
PM7_Global_Hardness_ev4.8255
PM7_Global_Softness_ev0.2072324111491037
PM7_Chemical_Potential_ev-4.0235
PM7_Electronigativity_ev4.0235
PM7_Back_Donation_Energy_ev-1.206375
PM7_Electrophilicity_ev1.6773963578903741
OPENEYE_Name2-azaniumylethyl [(2~{R})-3-[(~{Z})-hexadec-9-enoyl]oxy-2-[(~{Z})-octadec-1-enoxy]propyl] phosphate
SMILESC(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC=CCCCCCCCCCCCCCCCC)CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCC/C=C/O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCC/C=CCCCCCC
InChI1/C39H76NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-38(37-47-48(42,43)46-35-33-40)36-45-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16,31,34,38H,3-13,15,17-30,32-33,35-37,40H2,1-2H3,(H,42,43)/f/h40H
InChI_3D1S/C39H76NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-38(37-47-48(42,43)46-35-33-40)36-45-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16,31,34,38H,3-13,15,17-30,32-33,35-37,40H2,1-2H3,(H,42,43)/p+1/b16-14-,34-31-/t38-/m1/s1
AuxInfo1/1/N:7,6,13,12,19,18,24,20,27,14,29,8,31,1,33,2,34,32,30,9,28,15,26,21,22,25,16,23,10,17,3,11,35,4,36,37,38,39,5,40,41,42,43,44,45,46,47,48/E:(42,43)/F:m/E:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s18;s15;s16;s17;s19;s21s23;s22;s24;s26;s27;s28;s29;s30;s31;s32s33;;s35;;;s37s38;s35;d5;;;s4s39;s5s37;s36;s38;d42s43s46s47;s1;s2;s3;s4;s6;s6;s6;s7;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;s40;s40;s40;/rC:;-.5,-.866,0;7.232,-8.0622,0;6.366,-7.5622,0;3.5,-7.7942,0;-3,5.1962,0;7.232,-24.0622,0;-.5,.866,0;0,-1.7321,0;7.232,-9.0622,0;3,-6.9282,0;-2.5,4.3301,0;7.232,-23.0622,0;-1,1.7321,0;.5,-2.5981,0;7.232,-10.0622,0;2.5,-6.0622,0;-2,3.4641,0;7.232,-22.0622,0;-1.5,2.5981,0;1,-3.4641,0;7.232,-11.0622,0;2,-5.1962,0;7.232,-21.0622,0;1.5,-4.3301,0;7.232,-12.0622,0;7.232,-20.0622,0;7.232,-13.0622,0;7.232,-19.0622,0;7.232,-14.0622,0;7.232,-18.0622,0;7.232,-15.0622,0;7.232,-17.0622,0;7.232,-16.0622,0;8.5,-.866,0;8,-1.7321,0;5,-6.9282,0;6,-5.1962,0;5.5,-6.0622,0;9,0,0;3,-8.6603,0;7.866,-3.9641,0;6.134,-2.9641,0;6.366,-6.5622,0;4.5,-7.7942,0;7.5,-2.5981,0;6.5,-4.3301,0;7,-3.4641,0;.5,0,0;-1,-.866,0;7.6651,-7.8122,0;5.933,-7.8122,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;6.732,-24.0622,0;7.732,-24.0622,0;7.232,-24.5622,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;6.732,-9.0622,0;7.732,-9.0622,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;7.732,-23.0622,0;6.732,-23.0622,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;6.732,-10.0622,0;7.732,-10.0622,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;7.732,-22.0622,0;6.732,-22.0622,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;6.732,-11.0622,0;7.732,-11.0622,0;1.567,-5.4462,0;2.433,-4.9462,0;7.732,-21.0622,0;6.732,-21.0622,0;1.933,-4.0801,0;1.067,-4.5801,0;6.732,-12.0622,0;7.732,-12.0622,0;7.732,-20.0622,0;6.732,-20.0622,0;6.732,-13.0622,0;7.732,-13.0622,0;7.732,-19.0622,0;6.732,-19.0622,0;6.732,-14.0622,0;7.732,-14.0622,0;7.732,-18.0622,0;6.732,-18.0622,0;6.732,-15.0622,0;7.732,-15.0622,0;7.732,-17.0622,0;6.732,-17.0622,0;6.732,-16.0622,0;7.732,-16.0622,0;8.933,-1.116,0;8.067,-.616,0;7.567,-1.4821,0;8.433,-1.9821,0;4.567,-6.6782,0;5.433,-7.1782,0;6.433,-5.4462,0;5.567,-4.9462,0;5.067,-5.8122,0;9.433,-.25,0;8.567,.25,0;9.25,.433,0;
DuplicatesChEBI191894_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191894_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191894_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191894_s0_p7.sdf