CompChem-Database: details for selected entry

ChEBI191351 (105182)

FormulaC46H90NO6P
MW784.19
InChIKeyGYHZLVGNXJLGPV-RLVSEAJWNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms144
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds143
Rotat_Bonds47
Unbranched_Chain25
Chiral_Centers2
ONatoms7
HB_Donor4
HB_Acceptor5
OpenEye_HB_Donors4
OpenEye_HB_Acceptors3
Lipinski_HB_Donors4
Lipinski_HB_Acceptors7
Lipinski_Violations2
XLogP30
XLogP15.92
logP14.5281
PSA125.9
MR238.524
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-495.40795
PM7_Total_Energy_ev-9005.85676
PM7_Electronic_Energy_ev-109987.35956
PM7_Dipole_Debye5.08901
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.217
PM7_LUMO_Energy_ev-0.667
PM7_COSMO_Area_square_ang905.2
PM7_COSMO_Volue_cubic_ang1140.13
PM7_Electron_Affinity_ev0.667
PM7_Ionization_Energy_ev9.217
PM7_Energy_Gap_ev8.55
PM7_Global_Hardness_ev4.275
PM7_Global_Softness_ev0.23391812865497075
PM7_Chemical_Potential_ev-4.942
PM7_Electronigativity_ev4.942
PM7_Back_Donation_Energy_ev-1.06875
PM7_Electrophilicity_ev2.8565338011695904
OPENEYE_Name[(~{E},2~{S},3~{R})-2-[[(~{Z})-hexacos-17-enoyl]amino]-3-hydroxy-icos-4-enyl] dihydrogen phosphate
SMILESC(=CCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)O)C(C=CCCCCCCCCCCCCCCC)O)CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCCCCCCCCCC/C=CCCCCCCCC)COP(=O)(O)O)O
InChI1/C46H90NO6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(49)47-44(43-53-54(50,51)52)45(48)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h17,19,39,41,44-45,48H,3-16,18,20-38,40,42-43H2,1-2H3,(H,47,49)(H2,50,51,52)/f/h47,50-51H
InChI_3D1S/C46H90NO6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(49)47-44(43-53-54(50,51)52)45(48)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h17,19,39,41,44-45,48H,3-16,18,20-38,40,42-43H2,1-2H3,(H,47,49)(H2,50,51,52)/b19-17-,41-39+/t44-,45+/m0/s1
AuxInfo1/1/N:6,7,12,13,18,19,24,25,26,30,20,34,14,38,8,42,1,40,2,9,15,21,27,31,35,39,36,43,32,41,28,37,22,33,16,29,10,23,3,17,4,11,44,46,45,5,47,50,48,49,51,52,53,54/E:(50,51,52)/F:6,7,12,13,18,19,24,25,26,30,20,34,14,38,8,42,1,40,2,9,15,21,27,31,35,39,36,43,32,41,28,37,22,33,16,29,10,23,3,17,4,11,44,46,45,5,47,50,48,51,52,49,53,54/E:(50,51)/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s24;s21;s22;s23;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38s40;s39s41;;s4;s44s45;s5s46;d5;;s45;;;s44;d49s51s52s53;s1;s2;s3;s4;s6;s6;s6;s7;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;s44;s45;s46;s47;s50;s51;s52;/rC:;-.5,-.866,0;-17.134,2.5,0;-18,2,0;-16.5,-.866,0;-4,6.9282,0;-17.134,17.5,0;-.5,.866,0;-1.5,-.866,0;-17.134,3.5,0;-15.5,-.866,0;-3.5,6.0622,0;-17.134,16.5,0;-1,1.7321,0;-2.5,-.866,0;-17.134,4.5,0;-14.5,-.866,0;-3,5.1962,0;-17.134,15.5,0;-1.5,2.5981,0;-3.5,-.866,0;-17.134,5.5,0;-13.5,-.866,0;-2.5,4.3301,0;-17.134,14.5,0;-2,3.4641,0;-4.5,-.866,0;-17.134,6.5,0;-12.5,-.866,0;-17.134,13.5,0;-5.5,-.866,0;-17.134,7.5,0;-11.5,-.866,0;-17.134,12.5,0;-6.5,-.866,0;-17.134,8.5,0;-10.5,-.866,0;-17.134,11.5,0;-7.5,-.866,0;-17.134,9.5,0;-9.5,-.866,0;-17.134,10.5,0;-8.5,-.866,0;-18,-1,0;-18,1,0;-18,0,0;-17,0,0;-17,-1.7321,0;-18,-4,0;-19,1,0;-17,-3,0;-19,-3,0;-18,-2,0;-18,-3,0;.5,0,0;-.25,-1.299,0;-16.701,2.25,0;-18.433,2.25,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-17.634,17.5,0;-16.634,17.5,0;-17.134,18,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-17.634,3.5,0;-16.634,3.5,0;-15.5,-1.366,0;-15.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-16.634,16.5,0;-17.634,16.5,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-17.634,4.5,0;-16.634,4.5,0;-14.5,-1.366,0;-14.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-16.634,15.5,0;-17.634,15.5,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-17.634,5.5,0;-16.634,5.5,0;-13.5,-1.366,0;-13.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-16.634,14.5,0;-17.634,14.5,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-17.634,6.5,0;-16.634,6.5,0;-12.5,-1.366,0;-12.5,-.366,0;-16.634,13.5,0;-17.634,13.5,0;-5.5,-.366,0;-5.5,-1.366,0;-17.634,7.5,0;-16.634,7.5,0;-11.5,-1.366,0;-11.5,-.366,0;-16.634,12.5,0;-17.634,12.5,0;-6.5,-.366,0;-6.5,-1.366,0;-17.634,8.5,0;-16.634,8.5,0;-10.5,-1.366,0;-10.5,-.366,0;-16.634,11.5,0;-17.634,11.5,0;-7.5,-.366,0;-7.5,-1.366,0;-17.634,9.5,0;-16.634,9.5,0;-9.5,-1.366,0;-9.5,-.366,0;-16.634,10.5,0;-17.634,10.5,0;-8.5,-.366,0;-8.5,-1.366,0;-18.5,-1,0;-17.5,-1,0;-17.5,1,0;-18.5,0,0;-16.75,.433,0;-19.25,1.433,0;-16.75,-3.433,0;-19.25,-2.567,0;
DuplicatesChEBI191351
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191351.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191351.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191351.sdf