CompChem-Database: details for selected entry

ChEBI190172_s0_p0 (104257)

FormulaC45H82NO7P
MW780.12
InChIKeyTVTRPEJBOGUHBJ-GVPZZKQMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms136
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds135
Rotat_Bonds43
Unbranched_Chain21
Chiral_Centers1
ONatoms8
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors3
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP13.31
logP14.0184
PSA127.12
MR233.132
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-438.22867
PM7_Total_Energy_ev-9066.64109
PM7_Electronic_Energy_ev-125571.15837
PM7_Dipole_Debye3.28673
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.145
PM7_LUMO_Energy_ev-0.521
PM7_COSMO_Area_square_ang743.1
PM7_COSMO_Volue_cubic_ang1113.86
PM7_Electron_Affinity_ev0.521
PM7_Ionization_Energy_ev9.145
PM7_Energy_Gap_ev8.624
PM7_Global_Hardness_ev4.312
PM7_Global_Softness_ev0.23191094619666047
PM7_Chemical_Potential_ev-4.833
PM7_Electronigativity_ev4.833
PM7_Back_Donation_Energy_ev-1.078
PM7_Electrophilicity_ev2.708475069573284
OPENEYE_Name[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-octadec-1-enoxy]ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
Canonical_SMILESCCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCCN)O
InChI1/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-36,38-39,41-43,46H2,1-2H3,(H,48,49)/f/h48H
InChI_3D1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b13-11-,19-17-,23-22-,28-26-,40-37-/t44-/m1/s1
AuxInfo1/1/N:12,13,21,22,27,28,23,31,17,33,7,35,5,37,15,39,3,40,1,38,14,2,4,16,36,6,34,8,32,18,30,24,25,29,19,26,9,20,41,10,42,43,44,45,11,46,47,48,49,50,52,53,51,54/E:(48,49)/F:12,13,21,22,27,28,23,31,17,33,7,35,5,37,15,39,3,40,1,38,14,2,4,16,36,6,34,8,32,18,30,24,25,29,19,26,9,20,41,10,42,43,44,45,11,46,47,49,48,50,52,53,51,54/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;s1s2;s3s5;s4s6;s7;s8;s9;s11;s12;s13;s17;s18;s19;s20;s21s23;s22;s24s26;s25;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;;s41;;;s43s44;s41;d11;;;s10s43;s11s45;s42;s44;d48s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;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;s46;s49;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-4.634,13.7583,0;-3.7679,13.2583,0;-4,10.3923,0;-.5,-6.0622,0;-4.634,29.7583,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;-1.5,6.0622,0;-4.634,14.7583,0;-3.5,9.5263,0;-1,-5.1962,0;-4.634,28.7583,0;-2,-3.4641,0;-2,6.9282,0;-4.634,15.7583,0;-3,8.6603,0;-1.5,-4.3301,0;-4.634,27.7583,0;-2.5,7.7942,0;-4.634,16.7583,0;-4.634,26.7583,0;-4.634,17.7583,0;-4.634,25.7583,0;-4.634,18.7583,0;-4.634,24.7583,0;-4.634,19.7583,0;-4.634,23.7583,0;-4.634,20.7583,0;-4.634,22.7583,0;-4.634,21.7583,0;-6.5981,7.1603,0;-7.0981,8.0263,0;-4.634,11.7583,0;-6.366,10.7583,0;-5.5,11.2583,0;-6.0981,6.2942,0;-3.5,11.2583,0;-8.9641,9.2583,0;-8.5981,10.6244,0;-3.7679,12.2583,0;-5,10.3923,0;-7.5981,8.8923,0;-7.232,10.2583,0;-8.0981,9.7583,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-3.5,-1.7321,0;-.5,5.1962,0;-5.067,13.5083,0;-3.3349,13.5083,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-4.134,29.7583,0;-5.134,29.7583,0;-4.634,30.2583,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-1.933,5.8122,0;-1.067,6.3122,0;-4.134,14.7583,0;-5.134,14.7583,0;-3.067,9.7763,0;-3.933,9.2763,0;-1.433,-5.4462,0;-.567,-4.9462,0;-5.134,28.7583,0;-4.134,28.7583,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-2.433,6.6782,0;-1.567,7.1782,0;-4.134,15.7583,0;-5.134,15.7583,0;-2.567,8.9103,0;-3.433,8.4103,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-5.134,27.7583,0;-4.134,27.7583,0;-2.933,7.5442,0;-2.067,8.0442,0;-4.134,16.7583,0;-5.134,16.7583,0;-5.134,26.7583,0;-4.134,26.7583,0;-4.134,17.7583,0;-5.134,17.7583,0;-5.134,25.7583,0;-4.134,25.7583,0;-4.134,18.7583,0;-5.134,18.7583,0;-5.134,24.7583,0;-4.134,24.7583,0;-4.134,19.7583,0;-5.134,19.7583,0;-5.134,23.7583,0;-4.134,23.7583,0;-4.134,20.7583,0;-5.134,20.7583,0;-5.134,22.7583,0;-4.134,22.7583,0;-4.134,21.7583,0;-5.134,21.7583,0;-6.1651,7.4103,0;-7.0311,6.9103,0;-7.5311,7.7763,0;-6.6651,8.2763,0;-4.884,12.1913,0;-4.384,11.3253,0;-6.116,10.3253,0;-6.616,11.1913,0;-5.75,11.6913,0;-5.5981,6.2942,0;-6.3481,5.8612,0;-9.0981,10.6244,0;
DuplicatesChEBI190172_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190172_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190172_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190172_s0_p0.sdf