CompChem-Database: details for selected entry

ChEBI185473_s0 (100102)

FormulaC46H92NO7P
MW802.21
InChIKeyXKGBWHAITCMFLI-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms148
Number_Heavy_Atoms55
Number_Rings0
Number_Bonds147
Rotat_Bonds46
Unbranched_Chain20
Chiral_Centers1
ONatoms8
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP15.23
logP13.8338
PSA101.1
MR239.502
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-498.38951
PM7_Total_Energy_ev-9325.68504
PM7_Electronic_Energy_ev-133781.56493
PM7_Dipole_Debye17.14681
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.066
PM7_LUMO_Energy_ev-0.835
PM7_COSMO_Area_square_ang773.34
PM7_COSMO_Volue_cubic_ang1164.15
PM7_Electron_Affinity_ev0.835
PM7_Ionization_Energy_ev8.066
PM7_Energy_Gap_ev7.231
PM7_Global_Hardness_ev3.6155
PM7_Global_Softness_ev0.27658691743880515
PM7_Chemical_Potential_ev-4.4505
PM7_Electronigativity_ev4.4505
PM7_Back_Donation_Energy_ev-0.903875
PM7_Electrophilicity_ev2.7391716567556355
OPENEYE_Name[(2~{R})-2-icosanoyloxy-3-[(~{Z})-octadec-9-enoxy]propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC)CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COCCCCCCCC/C=CCCCCCCCC
InChI1/C46H92NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h21,23,45H,6-20,22,24-44H2,1-5H3
InChI_3D1S/C46H92NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h21,23,45H,6-20,22,24-44H2,1-5H3/p+1/b23-21-/t45-/m1/s1
AuxInfo1/0/N:5,4,6,7,8,13,12,18,17,23,22,27,24,29,19,31,14,33,9,35,1,37,2,36,34,10,32,15,30,20,28,25,26,38,21,39,16,40,11,41,42,43,44,45,46,3,47,49,48,50,52,53,54,51,55/E:(3,4,5)(49,50)/CRV:47+1,49-1/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s22;s20;s21;s23;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;s25;s38;s39;;s40;s41;;;s44s45;s6s7s8s41;;d3;;s3s46;s42s44;s43;s45;s48d50s53s54;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;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;s44;s45;s45;s46;/rC:;-.5,-.866,0;-10.634,.634,0;-4,6.9282,0;-10.634,19.634,0;-19.5,-.866,0;-18.5,.134,0;-18.5,-1.866,0;-.5,.866,0;-1.5,-.866,0;-10.634,1.634,0;-3.5,6.0622,0;-10.634,18.634,0;-1,1.7321,0;-2.5,-.866,0;-10.634,2.634,0;-3,5.1962,0;-10.634,17.634,0;-1.5,2.5981,0;-3.5,-.866,0;-10.634,3.634,0;-2.5,4.3301,0;-10.634,16.634,0;-2,3.4641,0;-4.5,-.866,0;-10.634,4.634,0;-10.634,15.634,0;-10.634,5.634,0;-10.634,14.634,0;-10.634,6.634,0;-10.634,13.634,0;-10.634,7.634,0;-10.634,12.634,0;-10.634,8.634,0;-10.634,11.634,0;-10.634,9.634,0;-10.634,10.634,0;-5.5,-.866,0;-6.5,-.866,0;-7.5,-.866,0;-17.5,-.866,0;-8.5,-.866,0;-16.5,-.866,0;-10.5,-.866,0;-12.5,-.866,0;-11.5,-.866,0;-18.5,-.866,0;-14.5,-1.866,0;-9.7679,.134,0;-14.5,.134,0;-11.5,.134,0;-9.5,-.866,0;-15.5,-.866,0;-13.5,-.866,0;-14.5,-.866,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-10.134,19.634,0;-11.134,19.634,0;-10.634,20.134,0;-19.5,-1.366,0;-19.5,-.366,0;-20,-.866,0;-19,.134,0;-18.5,.634,0;-18,.134,0;-18,-1.866,0;-19,-1.866,0;-18.5,-2.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-10.134,1.634,0;-11.134,1.634,0;-3.067,6.3122,0;-3.933,5.8122,0;-11.134,18.634,0;-10.134,18.634,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-10.134,2.634,0;-11.134,2.634,0;-2.567,5.4462,0;-3.433,4.9462,0;-11.134,17.634,0;-10.134,17.634,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-10.134,3.634,0;-11.134,3.634,0;-2.067,4.5801,0;-2.933,4.0801,0;-11.134,16.634,0;-10.134,16.634,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-10.134,4.634,0;-11.134,4.634,0;-11.134,15.634,0;-10.134,15.634,0;-10.134,5.634,0;-11.134,5.634,0;-11.134,14.634,0;-10.134,14.634,0;-10.134,6.634,0;-11.134,6.634,0;-11.134,13.634,0;-10.134,13.634,0;-10.134,7.634,0;-11.134,7.634,0;-11.134,12.634,0;-10.134,12.634,0;-10.134,8.634,0;-11.134,8.634,0;-11.134,11.634,0;-10.134,11.634,0;-10.134,9.634,0;-11.134,9.634,0;-11.134,10.634,0;-10.134,10.634,0;-5.5,-1.366,0;-5.5,-.366,0;-6.5,-1.366,0;-6.5,-.366,0;-7.5,-1.366,0;-7.5,-.366,0;-17.5,-1.366,0;-17.5,-.366,0;-8.5,-1.366,0;-8.5,-.366,0;-16.5,-.366,0;-16.5,-1.366,0;-10.5,-.366,0;-10.5,-1.366,0;-12.5,-.366,0;-12.5,-1.366,0;-11.5,-1.366,0;
DuplicatesChEBI185473_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185473_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185473_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185473_s0.sdf