CompChem-Database: details for selected entry

ChEBI185359_s0_p7 (99995)

FormulaC44H88NO8P
MW790.15
InChIKeyDHJSKYCLQMYTHO-QZXCXCNPNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds142
Rotat_Bonds46
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP15.07
logP11.6326
PSA122.61
MR232.341
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-572.30306
PM7_Total_Energy_ev-9323.25241
PM7_Electronic_Energy_ev-117043.35367
PM7_Dipole_Debye10.13362
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.982
PM7_LUMO_Energy_ev0.332
PM7_COSMO_Area_square_ang872.04
PM7_COSMO_Volue_cubic_ang1116.76
PM7_Electron_Affinity_ev-0.332
PM7_Ionization_Energy_ev8.982
PM7_Energy_Gap_ev9.314
PM7_Global_Hardness_ev4.657
PM7_Global_Softness_ev0.21473051320592657
PM7_Chemical_Potential_ev-4.325
PM7_Electronigativity_ev4.325
PM7_Back_Donation_Energy_ev-1.16425
PM7_Electrophilicity_ev2.0083342280438052
OPENEYE_Name2-(dimethylammonio)ethyl [(2~{S})-2-docosanoyloxy-3-pentadecanoyloxy-propyl] phosphate
SMILESC(=O)(CCCCCCCCCCCCCC)OCC(COP(=O)([O-])OCC[NH+](C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCC[NH+](C)C)O)COC(=O)CCCCCCCCCCCCCC
InChI1/C44H88NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3)4)40-50-43(46)36-34-32-30-28-26-18-16-14-12-10-8-6-2/h42H,5-41H2,1-4H3,(H,48,49)/f/h45H
InChI_3D1S/C44H88NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3)4)40-50-43(46)36-34-32-30-28-26-18-16-14-12-10-8-6-2/h42H,5-41H2,1-4H3,(H,48,49)/p+1/t42-/m0/s1
AuxInfo1/1/N:4,3,5,6,10,9,14,13,18,17,22,21,26,25,30,29,33,31,35,37,39,38,36,34,32,27,28,23,24,19,20,15,16,11,12,7,8,40,41,42,43,44,1,2,45,46,47,48,49,50,52,53,51,54/E:(3,4)(48,49)/F:m/E:m/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s29;s28;s30;s32;s33;s34;s35;s36;s37s38;;s40;;;s42s43;s5s6s40;d1;d2;;;s1s42;s2s44;s41;s43;d48s49s52s53;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;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;s41;s42;s42;s43;s43;s44;s45;/rC:;-4,1.7321,0;-7,-12.1244,0;-25,1.732,0;-1.5,7.866,0;-2.5,8.866,0;-.5,-.866,0;-5,1.7321,0;-6.5,-11.2583,0;-24,1.732,0;-1,-1.7321,0;-6,1.7321,0;-6,-10.3923,0;-23,1.732,0;-1.5,-2.5981,0;-7,1.7321,0;-5.5,-9.5263,0;-22,1.732,0;-2,-3.4641,0;-8,1.7321,0;-5,-8.6603,0;-21,1.732,0;-2.5,-4.3301,0;-9,1.7321,0;-4.5,-7.7942,0;-20,1.732,0;-3,-5.1962,0;-10,1.7321,0;-4,-6.9282,0;-19,1.732,0;-3.5,-6.0622,0;-11,1.7321,0;-18,1.732,0;-12,1.732,0;-17,1.732,0;-13,1.732,0;-16,1.732,0;-14,1.732,0;-15,1.732,0;-2.5,6.866,0;-2.5,5.866,0;-1.5,.866,0;-2.5,1.866,0;-2.5,.866,0;-2.5,7.866,0;1,0,0;-3.5,2.5981,0;-1.5,3.866,0;-3.5,3.866,0;-.5,.866,0;-3.5,.866,0;-2.5,4.866,0;-2.5,2.866,0;-2.5,3.866,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;-25,2.232,0;-25,1.232,0;-25.5,1.732,0;-1.5,8.366,0;-1.5,7.366,0;-1,7.866,0;-2,8.866,0;-3,8.866,0;-2.5,9.366,0;-.933,-.616,0;-.067,-1.116,0;-5,2.2321,0;-5,1.2321,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-24,1.232,0;-24,2.232,0;-1.433,-1.4821,0;-.567,-1.9821,0;-6,2.2321,0;-6,1.2321,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-23,1.232,0;-23,2.232,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-7,2.2321,0;-7,1.2321,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-22,1.232,0;-22,2.232,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-8,2.2321,0;-8,1.2321,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-21,1.232,0;-21,2.232,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-9,2.2321,0;-9,1.2321,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-20,1.232,0;-20,2.232,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-10,2.2321,0;-10,1.2321,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-19,1.232,0;-19,2.232,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-11,2.2321,0;-11,1.2321,0;-18,1.232,0;-18,2.232,0;-12,2.232,0;-12,1.232,0;-17,1.232,0;-17,2.232,0;-13,2.232,0;-13,1.232,0;-16,1.232,0;-16,2.232,0;-14,2.232,0;-14,1.232,0;-15,1.232,0;-15,2.232,0;-2,6.866,0;-3,6.866,0;-3,5.866,0;-2,5.866,0;-1.5,.366,0;-1.5,1.366,0;-2,1.866,0;-3,1.866,0;-2.5,.366,0;-3,7.866,0;
DuplicatesChEBI185359_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185359_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185359_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185359_s0_p7.sdf