CompChem-Database: details for selected entry

ChEBI184138_s0 (98861)

FormulaC46H78NO8P
MW804.1
InChIKeyXDRDYWGCXBEKPZ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms135
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds134
Rotat_Bonds40
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP10.32
logP12.0164
PSA118.17
MR236.858
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-395.01913
PM7_Total_Energy_ev-9428.06946
PM7_Electronic_Energy_ev-129224.60478
PM7_Dipole_Debye17.6197
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.892
PM7_LUMO_Energy_ev-1.158
PM7_COSMO_Area_square_ang764.16
PM7_COSMO_Volue_cubic_ang1188.85
PM7_Electron_Affinity_ev1.158
PM7_Ionization_Energy_ev7.892
PM7_Energy_Gap_ev6.734
PM7_Global_Hardness_ev3.367
PM7_Global_Softness_ev0.297000297000297
PM7_Chemical_Potential_ev-4.525
PM7_Electronigativity_ev4.525
PM7_Back_Donation_Energy_ev-0.84175
PM7_Electrophilicity_ev3.040633353133353
OPENEYE_Name[(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(~{Z})-hexadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC
Canonical_SMILESCCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=C/C/C=CCC
InChI1/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23-24,27-28,32,34,44H,6-7,9,11-13,15,18,22,25-26,29-31,33,35-43H2,1-5H3
InChI_3D1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23-24,27-28,32,34,44H,6-7,9,11-13,15,18,22,25-26,29-31,33,35-43H2,1-5H3/p+1/b10-8-,16-14-,19-17-,21-20-,24-23-,28-27-,34-32-/t44-/m1/s1
AuxInfo1/0/N:17,18,19,20,21,27,33,11,37,9,38,25,34,7,29,5,13,23,14,3,1,22,2,4,24,30,6,8,35,26,39,10,41,12,40,28,36,31,32,42,43,44,45,46,15,16,47,49,50,48,51,52,54,55,53,56/E:(3,4,5)(50,51)/CRV:47+1,50-1/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15s28;s16;s18;s29;s30;s32;s33;s34s37;s35;s36;s39s40;;s42;;;s44s45;s19s20s21s42;;d15;d16;;s15s44;s16s46;s43;s45;s48d51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;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;s44;s45;s45;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;10,15.1962,0;9.134,14.6962,0;7.5,4.3301,0;9.134,6.6962,0;-4.5,-4.3301,0;10,21.1962,0;18,5.1962,0;17,4.1962,0;17,6.1962,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;10,16.1962,0;9.134,13.6962,0;6.5,4.3301,0;9.134,7.6962,0;10,20.1962,0;10,17.1962,0;9.134,12.6962,0;9.134,8.6962,0;10,19.1962,0;10,18.1962,0;9.134,11.6962,0;9.134,9.6962,0;9.134,10.6962,0;16,5.1962,0;15,5.1962,0;9,5.1962,0;11,5.1962,0;10,5.1962,0;17,5.1962,0;13,6.1962,0;8,3.4641,0;8.2679,6.1962,0;13,4.1962,0;8,5.1962,0;10,6.1962,0;14,5.1962,0;12,5.1962,0;13,5.1962,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;10.433,14.9462,0;8.701,14.9462,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,21.1962,0;10.5,21.1962,0;10,21.6962,0;18,5.6962,0;18,4.6962,0;18.5,5.1962,0;17.5,4.1962,0;16.5,4.1962,0;17,3.6962,0;16.5,6.1962,0;17.5,6.1962,0;17,6.6962,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,3.9641,0;3,2.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;9.5,16.1962,0;10.5,16.1962,0;9.634,13.6962,0;8.634,13.6962,0;6.5,3.8301,0;6.5,4.8301,0;8.634,7.6962,0;9.634,7.6962,0;10.5,20.1962,0;9.5,20.1962,0;9.5,17.1962,0;10.5,17.1962,0;9.634,12.6962,0;8.634,12.6962,0;8.634,8.6962,0;9.634,8.6962,0;10.5,19.1962,0;9.5,19.1962,0;9.5,18.1962,0;10.5,18.1962,0;9.634,11.6962,0;8.634,11.6962,0;8.634,9.6962,0;9.634,9.6962,0;9.634,10.6962,0;8.634,10.6962,0;16,5.6962,0;16,4.6962,0;15,4.6962,0;15,5.6962,0;9,4.6962,0;9,5.6962,0;11,5.6962,0;11,4.6962,0;10,4.6962,0;
DuplicatesChEBI184138_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184138_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184138_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184138_s0.sdf