CompChem-Database: details for selected entry

ChEBI185329_s0_p0 (99964)

FormulaC41H82NO7P
MW732.08
InChIKeyDHNHAOFOINVPBS-UWJYMYAYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms50
Number_Rings0
Number_Bonds131
Rotat_Bonds43
Unbranched_Chain19
Chiral_Centers1
ONatoms8
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors3
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP14.36
logP13.354
PSA127.12
MR215.8
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-516.94292
PM7_Total_Energy_ev-8578.10133
PM7_Electronic_Energy_ev-107465.04509
PM7_Dipole_Debye3.98014
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.182
PM7_LUMO_Energy_ev-0.637
PM7_COSMO_Area_square_ang773.38
PM7_COSMO_Volue_cubic_ang1088.93
PM7_Electron_Affinity_ev0.637
PM7_Ionization_Energy_ev9.182
PM7_Energy_Gap_ev8.545
PM7_Global_Hardness_ev4.2725
PM7_Global_Softness_ev0.23405500292568754
PM7_Chemical_Potential_ev-4.9095
PM7_Electronigativity_ev4.9095
PM7_Back_Donation_Energy_ev-1.068125
PM7_Electrophilicity_ev2.8207361322410764
OPENEYE_Name[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-octadec-1-enoxy]propyl] octadecanoate
SMILESC(=COC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCC/C=CO[C@@H](CO[P@](=O)(OCCN)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/h44H
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)/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:4,5,8,9,12,13,16,17,20,21,24,25,28,29,32,33,34,36,30,35,26,31,22,27,18,23,14,19,10,15,6,11,1,7,37,2,38,39,40,41,3,42,43,45,44,46,47,48,49,50/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s45;/rC:;-.5,-.866,0;-3.0981,-2.0981,0;-8,13.8564,0;-3.0981,-19.0981,0;-.5,.866,0;-3.0981,-3.0981,0;-7.5,12.9904,0;-3.0981,-18.0981,0;-1,1.7321,0;-3.0981,-4.0981,0;-7,12.1244,0;-3.0981,-17.0981,0;-1.5,2.5981,0;-3.0981,-5.0981,0;-6.5,11.2583,0;-3.0981,-16.0981,0;-2,3.4641,0;-3.0981,-6.0981,0;-6,10.3923,0;-3.0981,-15.0981,0;-2.5,4.3301,0;-3.0981,-7.0981,0;-5.5,9.5263,0;-3.0981,-14.0981,0;-3,5.1962,0;-3.0981,-8.0981,0;-5,8.6603,0;-3.0981,-13.0981,0;-3.5,6.0622,0;-3.0981,-9.0981,0;-4.5,7.7942,0;-3.0981,-12.0981,0;-4,6.9282,0;-3.0981,-10.0981,0;-3.0981,-11.0981,0;3.5981,-1.5,0;3.0981,-2.366,0;-1.366,-2.0981,0;.366,-3.0981,0;-.5,-2.5981,0;4.0981,-.634,0;-3.9641,-1.5981,0;2.9641,-4.5981,0;1.5981,-4.9641,0;0,-1.7321,0;-2.2321,-1.5981,0;2.5981,-3.2321,0;1.232,-3.5981,0;2.0981,-4.0981,0;.5,0,0;-1,-.866,0;-7.567,14.1064,0;-8.433,13.6064,0;-8.25,14.2894,0;-3.5981,-19.0981,0;-2.5981,-19.0981,0;-3.0981,-19.5981,0;-.933,.616,0;-.067,1.116,0;-3.5981,-3.0981,0;-2.5981,-3.0981,0;-7.933,12.7404,0;-7.067,13.2404,0;-2.5981,-18.0981,0;-3.5981,-18.0981,0;-.567,1.9821,0;-1.433,1.4821,0;-3.5981,-4.0981,0;-2.5981,-4.0981,0;-7.433,11.8744,0;-6.567,12.3744,0;-2.5981,-17.0981,0;-3.5981,-17.0981,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5981,-5.0981,0;-2.5981,-5.0981,0;-6.933,11.0083,0;-6.067,11.5083,0;-2.5981,-16.0981,0;-3.5981,-16.0981,0;-1.567,3.7141,0;-2.433,3.2141,0;-3.5981,-6.0981,0;-2.5981,-6.0981,0;-6.433,10.1423,0;-5.567,10.6423,0;-2.5981,-15.0981,0;-3.5981,-15.0981,0;-2.067,4.5801,0;-2.933,4.0801,0;-3.5981,-7.0981,0;-2.5981,-7.0981,0;-5.933,9.2763,0;-5.067,9.7763,0;-2.5981,-14.0981,0;-3.5981,-14.0981,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.5981,-8.0981,0;-2.5981,-8.0981,0;-5.433,8.4103,0;-4.567,8.9103,0;-2.5981,-13.0981,0;-3.5981,-13.0981,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.5981,-9.0981,0;-2.5981,-9.0981,0;-4.933,7.5442,0;-4.067,8.0442,0;-2.5981,-12.0981,0;-3.5981,-12.0981,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.5981,-10.0981,0;-2.5981,-10.0981,0;-2.5981,-11.0981,0;-3.5981,-11.0981,0;3.1651,-1.25,0;4.0311,-1.75,0;3.5311,-2.616,0;2.6651,-2.116,0;-1.616,-2.5311,0;-1.116,-1.6651,0;.616,-2.6651,0;.116,-3.5311,0;-.75,-3.0311,0;4.5981,-.634,0;3.8481,-.201,0;1.8481,-5.3971,0;
DuplicatesChEBI185329_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185329_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185329_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185329_s0_p0.sdf