CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185633 (100240)

Formula C₃₆H₆₁O₈P

MW 652.85

InChIKey AVZTWFACYDFSAZ-SQBIMTKRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 105

Rotat_Bonds 34

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 9.46

logP 9.7834

PSA 129.17

MR 187.438

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -457.02584

PM7_Total_Energy_ev -7787.01075

PM7_Electronic_Energy_ev -92498.22259

PM7_Dipole_Debye 1.95835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.625

PM7_LUMO_Energy_ev -0.409

PM7_COSMO_Area_square_ang 616.81

PM7_COSMO_Volue_cubic_ang 916.91

PM7_Electron_Affinity_ev 0.409

PM7_Ionization_Energy_ev 9.625

PM7_Energy_Gap_ev 9.216

PM7_Global_Hardness_ev 4.608

PM7_Global_Softness_ev 0.2170138888888889

PM7_Chemical_Potential_ev -5.017

PM7_Electronigativity_ev 5.017

PM7_Back_Donation_Energy_ev -1.152

PM7_Electrophilicity_ev 2.731151150173611

OPENEYE_Name [(1~{R})-1-(phosphonooxymethyl)-2-tridecanoyloxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate

SMILES C(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)O)CC=CCC=CCC

Canonical_SMILES CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)COP(=O)(O)O

InChI 1/C36H61O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(38)44-34(33-43-45(39,40)41)32-42-35(37)30-28-26-24-22-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,23,25,34H,3-4,6,8-10,12,14-15,18,21-22,24,26-33H2,1-2H3,(H2,39,40,41)/f/h39-40H

InChI_3D 1S/C36H61O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(38)44-34(33-43-45(39,40)41)32-42-35(37)30-28-26-24-22-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,23,25,34H,3-4,6,8-10,12,14-15,18,21-22,24,26-33H2,1-2H3,(H2,39,40,41)/b7-5-,13-11-,17-16-,20-19-,25-23-/t34-/m1/s1

AuxInfo 1/1/N:13,14,19,23,9,26,7,28,17,30,5,32,3,33,15,1,2,16,4,6,18,31,8,29,10,27,20,25,24,21,22,34,35,36,11,12,37,38,39,40,41,42,44,43,45/E:(39,40,41)/F:13,14,19,23,9,26,7,28,17,30,5,32,3,33,15,1,2,16,4,6,18,31,8,29,10,27,20,25,24,21,22,34,35,36,11,12,37,38,40,41,39,42,44,43,45/E:(39,40)/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;s1s3;s2s4;s5s7;s6s8;s9s13;s10;s11;s12;s14;s20s22;s21;s23;s25;s26;s27;s28;s29;s30;s31s32;;;s34s35;d11;d12;;;;s11s34;s12s36;s35;d39s40s41s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s40;s41;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-11.866,-4.2321,0;-9.5,-2.5981,0;-2,6.9282,0;-11.866,-16.2321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-11.866,-5.2321,0;-8.5,-2.5981,0;-11.866,-15.2321,0;-7.5,-2.5981,0;-11.866,-6.2321,0;-11.866,-14.2321,0;-11.866,-7.2321,0;-11.866,-13.2321,0;-11.866,-8.2321,0;-11.866,-12.2321,0;-11.866,-9.2321,0;-11.866,-11.2321,0;-11.866,-10.2321,0;-11,-2.7321,0;-11,-.7321,0;-11,-1.7321,0;-12.7321,-3.7321,0;-10,-3.4641,0;-11,2.2679,0;-12,1.2679,0;-10,1.2679,0;-11,-3.7321,0;-10,-1.7321,0;-11,.2679,0;-11,1.2679,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-12.366,-16.2321,0;-11.366,-16.2321,0;-11.866,-16.7321,0;-.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;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-12.366,-5.2321,0;-11.366,-5.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-11.366,-15.2321,0;-12.366,-15.2321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-11.366,-14.2321,0;-12.366,-14.2321,0;-12.366,-7.2321,0;-11.366,-7.2321,0;-11.366,-13.2321,0;-12.366,-13.2321,0;-12.366,-8.2321,0;-11.366,-8.2321,0;-11.366,-12.2321,0;-12.366,-12.2321,0;-12.366,-9.2321,0;-11.366,-9.2321,0;-11.366,-11.2321,0;-12.366,-11.2321,0;-12.366,-10.2321,0;-11.366,-10.2321,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-10.5,-.7321,0;-11.5,-.7321,0;-11.5,-1.7321,0;-12.25,1.701,0;-9.75,.8349,0;

Duplicates ChEBI185633

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185633.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185633.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185633.sdf

Formula	C₃₆H₆₁O₈P
MW	652.85
InChIKey	AVZTWFACYDFSAZ-SQBIMTKRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	105
Rotat_Bonds	34
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	9.46
logP	9.7834
PSA	129.17
MR	187.438
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-457.02584
PM7_Total_Energy_ev	-7787.01075
PM7_Electronic_Energy_ev	-92498.22259
PM7_Dipole_Debye	1.95835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.625
PM7_LUMO_Energy_ev	-0.409
PM7_COSMO_Area_square_ang	616.81
PM7_COSMO_Volue_cubic_ang	916.91
PM7_Electron_Affinity_ev	0.409
PM7_Ionization_Energy_ev	9.625
PM7_Energy_Gap_ev	9.216
PM7_Global_Hardness_ev	4.608
PM7_Global_Softness_ev	0.2170138888888889
PM7_Chemical_Potential_ev	-5.017
PM7_Electronigativity_ev	5.017
PM7_Back_Donation_Energy_ev	-1.152
PM7_Electrophilicity_ev	2.731151150173611
OPENEYE_Name	[(1~{R})-1-(phosphonooxymethyl)-2-tridecanoyloxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILES	C(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)O)CC=CCC=CCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)COP(=O)(O)O
InChI	1/C36H61O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(38)44-34(33-43-45(39,40)41)32-42-35(37)30-28-26-24-22-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,23,25,34H,3-4,6,8-10,12,14-15,18,21-22,24,26-33H2,1-2H3,(H2,39,40,41)/f/h39-40H
InChI_3D	1S/C36H61O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(38)44-34(33-43-45(39,40)41)32-42-35(37)30-28-26-24-22-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,23,25,34H,3-4,6,8-10,12,14-15,18,21-22,24,26-33H2,1-2H3,(H2,39,40,41)/b7-5-,13-11-,17-16-,20-19-,25-23-/t34-/m1/s1
AuxInfo	1/1/N:13,14,19,23,9,26,7,28,17,30,5,32,3,33,15,1,2,16,4,6,18,31,8,29,10,27,20,25,24,21,22,34,35,36,11,12,37,38,39,40,41,42,44,43,45/E:(39,40,41)/F:13,14,19,23,9,26,7,28,17,30,5,32,3,33,15,1,2,16,4,6,18,31,8,29,10,27,20,25,24,21,22,34,35,36,11,12,37,38,40,41,39,42,44,43,45/E:(39,40)/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;s1s3;s2s4;s5s7;s6s8;s9s13;s10;s11;s12;s14;s20s22;s21;s23;s25;s26;s27;s28;s29;s30;s31s32;;;s34s35;d11;d12;;;;s11s34;s12s36;s35;d39s40s41s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s40;s41;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-11.866,-4.2321,0;-9.5,-2.5981,0;-2,6.9282,0;-11.866,-16.2321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-11.866,-5.2321,0;-8.5,-2.5981,0;-11.866,-15.2321,0;-7.5,-2.5981,0;-11.866,-6.2321,0;-11.866,-14.2321,0;-11.866,-7.2321,0;-11.866,-13.2321,0;-11.866,-8.2321,0;-11.866,-12.2321,0;-11.866,-9.2321,0;-11.866,-11.2321,0;-11.866,-10.2321,0;-11,-2.7321,0;-11,-.7321,0;-11,-1.7321,0;-12.7321,-3.7321,0;-10,-3.4641,0;-11,2.2679,0;-12,1.2679,0;-10,1.2679,0;-11,-3.7321,0;-10,-1.7321,0;-11,.2679,0;-11,1.2679,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-12.366,-16.2321,0;-11.366,-16.2321,0;-11.866,-16.7321,0;-.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;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-12.366,-5.2321,0;-11.366,-5.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-11.366,-15.2321,0;-12.366,-15.2321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-11.366,-14.2321,0;-12.366,-14.2321,0;-12.366,-7.2321,0;-11.366,-7.2321,0;-11.366,-13.2321,0;-12.366,-13.2321,0;-12.366,-8.2321,0;-11.366,-8.2321,0;-11.366,-12.2321,0;-12.366,-12.2321,0;-12.366,-9.2321,0;-11.366,-9.2321,0;-11.366,-11.2321,0;-12.366,-11.2321,0;-12.366,-10.2321,0;-11.366,-10.2321,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-10.5,-.7321,0;-11.5,-.7321,0;-11.5,-1.7321,0;-12.25,1.701,0;-9.75,.8349,0;
Duplicates	ChEBI185633
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185633.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185633.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185633.sdf