CompChem-Database: details for selected entry

ChEBI178515_s0 (94641)

FormulaC40H76NO8P
MW730.02
InChIKeyAMZOQMSYHQXJOZ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms127
Number_Heavy_Atoms50
Number_Rings0
Number_Bonds126
Rotat_Bonds39
Unbranched_Chain16
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.04
logP10.7958
PSA118.17
MR210.386
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-494.10408
PM7_Total_Energy_ev-8667.1791
PM7_Electronic_Energy_ev-117366.33261
PM7_Dipole_Debye15.7165
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.166
PM7_LUMO_Energy_ev-0.594
PM7_COSMO_Area_square_ang646.45
PM7_COSMO_Volue_cubic_ang1033.33
PM7_Electron_Affinity_ev0.594
PM7_Ionization_Energy_ev8.166
PM7_Energy_Gap_ev7.572
PM7_Global_Hardness_ev3.786
PM7_Global_Softness_ev0.26413100898045433
PM7_Chemical_Potential_ev-4.38
PM7_Electronigativity_ev4.38
PM7_Back_Donation_Energy_ev-0.9465
PM7_Electrophilicity_ev2.533597464342314
OPENEYE_Name[(2~{R})-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-3-pentadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILESCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C40H76NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h12,14,18,20,38H,6-11,13,15-17,19,21-37H2,1-5H3
InChI_3D1S/C40H76NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h12,14,18,20,38H,6-11,13,15-17,19,21-37H2,1-5H3/p+1/b14-12-,20-18-/t38-/m1/s1
AuxInfo1/0/N:7,8,9,10,11,17,18,19,23,13,27,3,30,1,32,12,34,2,35,4,14,33,20,31,24,29,28,25,26,21,22,15,16,36,37,38,39,40,5,6,41,43,44,42,45,46,48,49,47,50/E:(3,4,5)(44,45)/CRV:41+1,44-1/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s13s17;s14;s15;s16;s18;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31;s32;s33s34;;s36;;;s38s39;s9s10s11s36;;d5;d6;;s5s38;s6s40;s37;s39;s42d45s48s49;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.2679,12.3923,0;-4.5,9.5263,0;1.5,-4.3301,0;7.8564,19.3923,0;-11.8301,10.4904,0;-10.4641,10.1244,0;-12.1962,9.1244,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-3.4019,12.8923,0;-4,8.6603,0;1,-3.4641,0;6.9904,18.8923,0;.5,-2.5981,0;-1.5,4.3301,0;-2.5359,13.3923,0;-3.5,7.7942,0;6.1244,18.3923,0;-2,5.1962,0;-1.6699,13.8923,0;-3,6.9282,0;5.2583,17.8923,0;-2.5,6.0622,0;-.8038,14.3923,0;4.3923,17.3923,0;.0622,14.8923,0;3.5263,16.8923,0;.9282,15.3923,0;2.6603,16.3923,0;1.7942,15.8923,0;-10.8301,8.7583,0;-10.3301,7.8923,0;-5.134,10.8923,0;-6.866,9.8923,0;-6,10.3923,0;-11.3301,9.6244,0;-8.0981,8.0263,0;-5.134,12.8923,0;-4,10.3923,0;-9.0981,9.7583,0;-4.2679,11.3923,0;-5.5,9.5263,0;-9.4641,8.3923,0;-7.732,9.3923,0;-8.5981,8.8923,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;8.1064,18.9593,0;7.6064,19.8253,0;8.2894,19.6423,0;-12.2631,10.2404,0;-11.3971,10.7404,0;-12.0801,10.9234,0;-10.7141,10.5574,0;-10.2141,9.6913,0;-10.0311,10.3744,0;-11.9462,8.6913,0;-12.4462,9.5574,0;-12.6292,8.8744,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-3.6519,13.3253,0;-3.1519,12.4593,0;-3.567,8.9103,0;-4.433,8.4103,0;1.433,-3.2141,0;.567,-3.7141,0;6.7404,19.3253,0;7.2404,18.4593,0;.933,-2.3481,0;.067,-2.8481,0;-1.933,4.0801,0;-1.067,4.5801,0;-2.7859,13.8253,0;-2.2859,12.9593,0;-3.067,8.0442,0;-3.933,7.5442,0;5.8744,18.8253,0;6.3744,17.9593,0;-2.433,4.9462,0;-1.567,5.4462,0;-1.9199,14.3253,0;-1.4199,13.4593,0;-2.567,7.1782,0;-3.433,6.6782,0;5.0083,18.3253,0;5.5083,17.4593,0;-2.933,5.8122,0;-2.067,6.3122,0;-1.0538,14.8253,0;-.5538,13.9593,0;4.1423,17.8253,0;4.6423,16.9593,0;-.1878,15.3253,0;.3122,14.4593,0;3.7763,16.4593,0;3.2763,17.3253,0;.6782,15.8253,0;1.1782,14.9593,0;2.9103,15.9593,0;2.4103,16.8253,0;1.5442,16.3253,0;2.0442,15.4593,0;-11.2631,8.5083,0;-10.3971,9.0083,0;-10.0801,7.4593,0;-10.7631,7.6423,0;-5.384,11.3253,0;-4.884,10.4593,0;-7.116,10.3253,0;-6.616,9.4593,0;-6.25,10.8253,0;
DuplicatesChEBI178515_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178515_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178515_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178515_s0.sdf