CompChem-Database: details for selected entry

ChEBI185329_s0_p7 (99965)

FormulaC41H82NO7P
MW732.08
InChIKeyDHNHAOFOINVPBS-UBYUDQPVNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms50
Number_Rings0
Number_Bonds132
Rotat_Bonds43
Unbranched_Chain19
Chiral_Centers1
ONatoms8
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors3
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP13.69
logP11.9369
PSA128.74
MR217.057
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-511.87209
PM7_Total_Energy_ev-8577.6605
PM7_Electronic_Energy_ev-106981.30742
PM7_Dipole_Debye9.66679
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.822
PM7_LUMO_Energy_ev0.509
PM7_COSMO_Area_square_ang771.49
PM7_COSMO_Volue_cubic_ang1046.9
PM7_Electron_Affinity_ev-0.509
PM7_Ionization_Energy_ev8.822
PM7_Energy_Gap_ev9.331
PM7_Global_Hardness_ev4.6655
PM7_Global_Softness_ev0.2143392991104919
PM7_Chemical_Potential_ev-4.1565
PM7_Electronigativity_ev4.1565
PM7_Back_Donation_Energy_ev-1.166375
PM7_Electrophilicity_ev1.8515156199764227
OPENEYE_Name2-azaniumylethyl [(2~{R})-3-octadecanoyloxy-2-[(~{Z})-octadec-1-enoxy]propyl] phosphate
SMILESC(=COC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])CCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCC/C=CO[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCCCCCCCCCCCC
InChI1/C41H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36,40H,3-32,34-35,37-39,42H2,1-2H3,(H,44,45)/f/h42H
InChI_3D1S/C41H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36,40H,3-32,34-35,37-39,42H2,1-2H3,(H,44,45)/p+1/b36-33-/t40-/m1/s1
AuxInfo1/1/N:4,5,8,9,12,13,16,17,20,21,24,25,28,29,32,33,34,36,30,35,26,31,22,27,18,23,14,19,10,15,6,11,1,7,37,2,38,39,40,41,3,42,43,44,45,46,47,48,49,50/E:(44,45)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s32;s31;s33s35;;s37;;;s39s40;s37;d3;;;s2s41;s3s39;s38;s40;d44s45s48s49;s1;s2;s4;s4;s4;s5;s5;s5;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;s42;s42;s42;/rC:;-.5,-.866,0;-.2679,-3.7321,0;-8,13.8564,0;14.4545,-12.232,0;-.5,.866,0;.5981,-4.2321,0;-7.5,12.9904,0;13.5885,-11.732,0;-1,1.7321,0;1.4641,-4.7321,0;-7,12.1244,0;12.7224,-11.232,0;-1.5,2.5981,0;2.3301,-5.2321,0;-6.5,11.2583,0;11.8564,-10.732,0;-2,3.4641,0;3.1962,-5.7321,0;-6,10.3923,0;10.9904,-10.232,0;-2.5,4.3301,0;4.0622,-6.232,0;-5.5,9.5263,0;10.1244,-9.732,0;-3,5.1962,0;4.9282,-6.732,0;-5,8.6603,0;9.2583,-9.232,0;-3.5,6.0622,0;5.7942,-7.232,0;-4.5,7.7942,0;8.3923,-8.732,0;-4,6.9282,0;6.6603,-7.732,0;7.5263,-8.232,0;-7.1962,1.2679,0;-6.3301,.7679,0;-1.134,-2.2321,0;-2.866,-1.2321,0;-2,-1.7321,0;-8.0622,1.7679,0;-1.134,-4.2321,0;-4.0981,.634,0;-5.0981,-1.0981,0;-1.5,-.866,0;-.2679,-2.7321,0;-5.4641,.2679,0;-3.7321,-.7321,0;-4.5981,-.2321,0;.5,0,0;-.25,-1.299,0;-7.567,14.1064,0;-8.433,13.6064,0;-8.25,14.2894,0;14.2045,-12.6651,0;14.7045,-11.799,0;14.8875,-12.482,0;-.933,.616,0;-.067,1.116,0;.3481,-4.6651,0;.8481,-3.799,0;-7.933,12.7404,0;-7.067,13.2404,0;13.8385,-11.299,0;13.3385,-12.1651,0;-.567,1.9821,0;-1.433,1.4821,0;1.2141,-5.1651,0;1.7141,-4.299,0;-7.433,11.8744,0;-6.567,12.3744,0;12.9724,-10.799,0;12.4724,-11.6651,0;-1.067,2.8481,0;-1.933,2.3481,0;2.0801,-5.6651,0;2.5801,-4.799,0;-6.933,11.0083,0;-6.067,11.5083,0;12.1064,-10.299,0;11.6064,-11.1651,0;-1.567,3.7141,0;-2.433,3.2141,0;2.9462,-6.1651,0;3.4462,-5.299,0;-6.433,10.1423,0;-5.567,10.6423,0;11.2404,-9.799,0;10.7404,-10.6651,0;-2.067,4.5801,0;-2.933,4.0801,0;3.8122,-6.6651,0;4.3122,-5.799,0;-5.933,9.2763,0;-5.067,9.7763,0;10.3744,-9.299,0;9.8744,-10.1651,0;-2.567,5.4462,0;-3.433,4.9462,0;4.6782,-7.1651,0;5.1782,-6.299,0;-5.433,8.4103,0;-4.567,8.9103,0;9.5083,-8.799,0;9.0083,-9.6651,0;-3.067,6.3122,0;-3.933,5.8122,0;5.5442,-7.6651,0;6.0442,-6.799,0;-4.933,7.5442,0;-4.067,8.0442,0;8.6423,-8.299,0;8.1423,-9.1651,0;-3.567,7.1782,0;-4.433,6.6782,0;6.4103,-8.1651,0;6.9103,-7.299,0;7.7763,-7.799,0;7.2763,-8.6651,0;-7.4462,.8349,0;-6.9462,1.701,0;-6.5801,.3349,0;-6.0801,1.201,0;-1.384,-2.6651,0;-.884,-1.799,0;-2.616,-.799,0;-3.116,-1.6651,0;-2.25,-2.1651,0;-8.3122,1.3349,0;-7.8122,2.201,0;-8.4952,2.0179,0;
DuplicatesChEBI185329_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185329_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185329_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185329_s0_p7.sdf