CompChem-Database: details for selected entry

ChEBI190156_s0 (104236)

FormulaC46H88NO8P
MW814.18
InChIKeyCOGOLIYHSHRPKP-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms145
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds144
Rotat_Bonds45
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP13.59
logP13.1364
PSA118.17
MR239.228
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-516.02139
PM7_Total_Energy_ev-9567.02653
PM7_Electronic_Energy_ev-119581.35088
PM7_Dipole_Debye16.59506
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.197
PM7_LUMO_Energy_ev-0.798
PM7_COSMO_Area_square_ang873.45
PM7_COSMO_Volue_cubic_ang1175.78
PM7_Electron_Affinity_ev0.798
PM7_Ionization_Energy_ev8.197
PM7_Energy_Gap_ev7.399
PM7_Global_Hardness_ev3.6995
PM7_Global_Softness_ev0.27030679821597514
PM7_Chemical_Potential_ev-4.4975
PM7_Electronigativity_ev4.4975
PM7_Back_Donation_Energy_ev-0.924875
PM7_Electrophilicity_ev2.733816225165563
OPENEYE_Name[(2~{R})-3-[(~{Z})-tetracos-15-enoyl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C46H88NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-28-17-15-13-11-9-7-2/h13,15,19-20,44H,6-12,14,16-18,21-43H2,1-5H3
InChI_3D1S/C46H88NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-28-17-15-13-11-9-7-2/h13,15,19-20,44H,6-12,14,16-18,21-43H2,1-5H3/p+1/b15-13-,20-19-/t44-/m1/s1
AuxInfo1/0/N:8,7,9,10,11,19,18,26,20,32,12,34,1,28,2,22,13,14,3,4,15,23,29,35,37,39,41,21,40,38,27,36,33,30,31,24,25,16,17,42,43,44,45,46,5,6,47,49,50,48,51,52,54,55,53,56/E:(3,4,5)(50,51)/CRV:47+1,50-1/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s12s18;s13;s14;s15;s16;s17;s19;s21;s22;s23;s24;s25;s26;s27s31;s28s32;s29;s30;s35;s36;s37;s38;s39s40;;s42;;;s44s45;s9s10s11s42;;d5;d6;;s5s44;s6s46;s43;s45;s48d51s54s55;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;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;/rC:;-.5,-.866,0;-10,15.268,0;-10.866,14.768,0;-10.866,.768,0;-8.5,-.866,0;-2,3.4641,0;-10,23.268,0;-10,-9.732,0;-11,-8.732,0;-9,-8.732,0;-.5,.866,0;-1.5,-.866,0;-10,16.268,0;-10.866,13.768,0;-10.866,1.768,0;-7.5,-.866,0;-1.5,2.5981,0;-10,22.268,0;-1,1.7321,0;-2.5,-.866,0;-10,17.268,0;-10.866,12.768,0;-10.866,2.768,0;-6.5,-.866,0;-10,21.268,0;-3.5,-.866,0;-10,18.268,0;-10.866,11.768,0;-10.866,3.768,0;-5.5,-.866,0;-10,20.268,0;-4.5,-.866,0;-10,19.268,0;-10.866,10.768,0;-10.866,4.768,0;-10.866,9.768,0;-10.866,5.768,0;-10.866,8.768,0;-10.866,6.768,0;-10.866,7.768,0;-10,-7.732,0;-10,-6.732,0;-10,-.732,0;-10,-2.732,0;-10,-1.732,0;-10,-8.732,0;-9,-4.732,0;-11.732,.268,0;-9,0,0;-11,-4.732,0;-10,.268,0;-9,-1.732,0;-10,-5.732,0;-10,-3.732,0;-10,-4.732,0;.5,0,0;-.25,-1.299,0;-9.567,15.018,0;-11.299,15.018,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-10.5,23.268,0;-9.5,23.268,0;-10,23.768,0;-9.5,-9.732,0;-10.5,-9.732,0;-10,-10.232,0;-11,-9.232,0;-11,-8.232,0;-11.5,-8.732,0;-9,-8.232,0;-9,-9.232,0;-8.5,-8.732,0;-.067,1.116,0;-.933,.616,0;-1.5,-1.366,0;-1.5,-.366,0;-10.5,16.268,0;-9.5,16.268,0;-10.366,13.768,0;-11.366,13.768,0;-11.366,1.768,0;-10.366,1.768,0;-7.5,-.366,0;-7.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-9.5,22.268,0;-10.5,22.268,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1.366,0;-2.5,-.366,0;-10.5,17.268,0;-9.5,17.268,0;-10.366,12.768,0;-11.366,12.768,0;-11.366,2.768,0;-10.366,2.768,0;-6.5,-.366,0;-6.5,-1.366,0;-9.5,21.268,0;-10.5,21.268,0;-3.5,-1.366,0;-3.5,-.366,0;-10.5,18.268,0;-9.5,18.268,0;-10.366,11.768,0;-11.366,11.768,0;-11.366,3.768,0;-10.366,3.768,0;-5.5,-.366,0;-5.5,-1.366,0;-9.5,20.268,0;-10.5,20.268,0;-4.5,-1.366,0;-4.5,-.366,0;-10.5,19.268,0;-9.5,19.268,0;-10.366,10.768,0;-11.366,10.768,0;-11.366,4.768,0;-10.366,4.768,0;-10.366,9.768,0;-11.366,9.768,0;-11.366,5.768,0;-10.366,5.768,0;-10.366,8.768,0;-11.366,8.768,0;-11.366,6.768,0;-10.366,6.768,0;-10.366,7.768,0;-11.366,7.768,0;-9.5,-7.732,0;-10.5,-7.732,0;-10.5,-6.732,0;-9.5,-6.732,0;-10.5,-.732,0;-9.5,-.732,0;-9.5,-2.732,0;-10.5,-2.732,0;-10.5,-1.732,0;
DuplicatesChEBI190156_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190156_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190156_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190156_s0.sdf