CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186045_s0 (100611)

Formula C₄₄H₇₅O₉P

MW 779.04

InChIKey LDLBYIJBBUCSIH-GVPZZKQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 129

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 128

Rotat_Bonds 42

Unbranched_Chain 21

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 10.48

logP 11.4844

PSA 141.56

MR 226.993

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -466.05813

PM7_Total_Energy_ev -9252.05143

PM7_Electronic_Energy_ev -118795.19063

PM7_Dipole_Debye 4.32214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.292

PM7_LUMO_Energy_ev -0.476

PM7_COSMO_Area_square_ang 763.17

PM7_COSMO_Volue_cubic_ang 1091.92

PM7_Electron_Affinity_ev 0.476

PM7_Ionization_Energy_ev 9.292

PM7_Energy_Gap_ev 8.816

PM7_Global_Hardness_ev 4.408

PM7_Global_Softness_ev 0.22686025408348456

PM7_Chemical_Potential_ev -4.884

PM7_Electronigativity_ev 4.884

PM7_Back_Donation_Energy_ev -1.102

PM7_Electrophilicity_ev 2.7057005444646096

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-hexadec-1-enoxy]ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O

Canonical_SMILES CCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@H](CO)O)O

InChI 1/C44H75O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-44(47)53-43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,35,37,42-43,45-46H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-34,36,38-41H2,1-2H3,(H,48,49)/f/h48H

InChI_3D 1S/C44H75O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-44(47)53-43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,35,37,42-43,45-46H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-34,36,38-41H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-,37-35-/t42-,43+/m0/s1

AuxInfo 1/1/N:16,17,23,27,11,29,9,31,21,33,7,35,5,37,19,38,3,36,1,18,2,4,20,6,34,8,32,22,30,10,28,12,25,24,13,26,14,39,41,40,42,43,44,15,47,48,45,46,49,50,52,53,51,54/E:(48,49)/F:16,17,23,27,11,29,9,31,21,33,7,35,5,37,19,38,3,36,1,18,2,4,20,6,34,8,32,22,30,10,28,12,25,24,13,26,14,39,41,40,42,43,44,15,47,48,45,49,46,50,52,53,51,54/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s16;s12;s13;s15s24;s17;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;;;;;s39s41;s40s42;d15;;s39;s43;;s14s40;s15s44;s41;s42;d46s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;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;s44;s47;s48;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;-5,-1.7321,0;-2,6.9282,0;-5.5,-2.5981,0;-1.5,7.7942,0;3.0981,8.5622,0;2.5981,9.4282,0;-.2679,9.6603,0;-4.5,-4.3301,0;17.0981,8.5622,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-5,-3.4641,0;-2,8.6603,0;4.0981,8.5622,0;-1.134,9.1603,0;16.0981,8.5622,0;5.0981,8.5622,0;15.0981,8.5622,0;6.0981,8.5622,0;14.0981,8.5622,0;7.0981,8.5622,0;13.0981,8.5622,0;8.0981,8.5622,0;12.0981,8.5622,0;9.0981,8.5622,0;11.0981,8.5622,0;10.0981,8.5622,0;-4.366,11.7583,0;1.0981,10.2942,0;-2.634,12.7583,0;.0981,12.0263,0;-3.5,12.2583,0;.5981,11.1603,0;.5981,9.1603,0;-1.4019,14.6244,0;-5.232,11.2583,0;-4,13.1244,0;-.0359,14.2583,0;1.5981,9.4282,0;-.2679,10.6603,0;-1.7679,13.2583,0;-.4019,12.8923,0;-.9019,13.7583,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-2.75,-2.1651,0;-.5,5.1962,0;-5.25,-1.299,0;-2.5,6.9282,0;-6,-2.5981,0;-1,7.7942,0;2.8481,8.1292,0;2.8481,9.8612,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;17.0981,9.0622,0;17.0981,8.0622,0;17.5981,8.5622,0;-.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;-4.567,-3.2141,0;-5.433,-3.7141,0;-2.25,9.0933,0;-2.433,8.4103,0;4.0981,9.0622,0;4.0981,8.0622,0;-.884,8.7272,0;-1.384,9.5933,0;16.0981,8.0622,0;16.0981,9.0622,0;5.0981,9.0622,0;5.0981,8.0622,0;15.0981,8.0622,0;15.0981,9.0622,0;6.0981,9.0622,0;6.0981,8.0622,0;14.0981,8.0622,0;14.0981,9.0622,0;7.0981,9.0622,0;7.0981,8.0622,0;13.0981,8.0622,0;13.0981,9.0622,0;8.0981,9.0622,0;8.0981,8.0622,0;12.0981,8.0622,0;12.0981,9.0622,0;9.0981,9.0622,0;9.0981,8.0622,0;11.0981,8.0622,0;11.0981,9.0622,0;10.0981,9.0622,0;10.0981,8.0622,0;-4.116,11.3253,0;-4.616,12.1913,0;1.5311,10.5442,0;.6651,10.0442,0;-2.884,13.1913,0;-2.384,12.3253,0;-.3349,11.7763,0;.5311,12.2763,0;-3.25,11.8253,0;1.0311,11.4103,0;-5.232,10.7583,0;-4.5,13.1244,0;-.0359,14.7583,0;

Duplicates ChEBI186045_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186045_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186045_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186045_s0.sdf

Formula	C₄₄H₇₅O₉P
MW	779.04
InChIKey	LDLBYIJBBUCSIH-GVPZZKQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	129
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	128
Rotat_Bonds	42
Unbranched_Chain	21
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	10.48
logP	11.4844
PSA	141.56
MR	226.993
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-466.05813
PM7_Total_Energy_ev	-9252.05143
PM7_Electronic_Energy_ev	-118795.19063
PM7_Dipole_Debye	4.32214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.292
PM7_LUMO_Energy_ev	-0.476
PM7_COSMO_Area_square_ang	763.17
PM7_COSMO_Volue_cubic_ang	1091.92
PM7_Electron_Affinity_ev	0.476
PM7_Ionization_Energy_ev	9.292
PM7_Energy_Gap_ev	8.816
PM7_Global_Hardness_ev	4.408
PM7_Global_Softness_ev	0.22686025408348456
PM7_Chemical_Potential_ev	-4.884
PM7_Electronigativity_ev	4.884
PM7_Back_Donation_Energy_ev	-1.102
PM7_Electrophilicity_ev	2.7057005444646096
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-hexadec-1-enoxy]ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILES	CCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C44H75O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-44(47)53-43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,35,37,42-43,45-46H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-34,36,38-41H2,1-2H3,(H,48,49)/f/h48H
InChI_3D	1S/C44H75O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-44(47)53-43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,35,37,42-43,45-46H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-34,36,38-41H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-,37-35-/t42-,43+/m0/s1
AuxInfo	1/1/N:16,17,23,27,11,29,9,31,21,33,7,35,5,37,19,38,3,36,1,18,2,4,20,6,34,8,32,22,30,10,28,12,25,24,13,26,14,39,41,40,42,43,44,15,47,48,45,46,49,50,52,53,51,54/E:(48,49)/F:16,17,23,27,11,29,9,31,21,33,7,35,5,37,19,38,3,36,1,18,2,4,20,6,34,8,32,22,30,10,28,12,25,24,13,26,14,39,41,40,42,43,44,15,47,48,45,49,46,50,52,53,51,54/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s16;s12;s13;s15s24;s17;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;;;;;s39s41;s40s42;d15;;s39;s43;;s14s40;s15s44;s41;s42;d46s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;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;s44;s47;s48;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;-5,-1.7321,0;-2,6.9282,0;-5.5,-2.5981,0;-1.5,7.7942,0;3.0981,8.5622,0;2.5981,9.4282,0;-.2679,9.6603,0;-4.5,-4.3301,0;17.0981,8.5622,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-5,-3.4641,0;-2,8.6603,0;4.0981,8.5622,0;-1.134,9.1603,0;16.0981,8.5622,0;5.0981,8.5622,0;15.0981,8.5622,0;6.0981,8.5622,0;14.0981,8.5622,0;7.0981,8.5622,0;13.0981,8.5622,0;8.0981,8.5622,0;12.0981,8.5622,0;9.0981,8.5622,0;11.0981,8.5622,0;10.0981,8.5622,0;-4.366,11.7583,0;1.0981,10.2942,0;-2.634,12.7583,0;.0981,12.0263,0;-3.5,12.2583,0;.5981,11.1603,0;.5981,9.1603,0;-1.4019,14.6244,0;-5.232,11.2583,0;-4,13.1244,0;-.0359,14.2583,0;1.5981,9.4282,0;-.2679,10.6603,0;-1.7679,13.2583,0;-.4019,12.8923,0;-.9019,13.7583,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-2.75,-2.1651,0;-.5,5.1962,0;-5.25,-1.299,0;-2.5,6.9282,0;-6,-2.5981,0;-1,7.7942,0;2.8481,8.1292,0;2.8481,9.8612,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;17.0981,9.0622,0;17.0981,8.0622,0;17.5981,8.5622,0;-.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;-4.567,-3.2141,0;-5.433,-3.7141,0;-2.25,9.0933,0;-2.433,8.4103,0;4.0981,9.0622,0;4.0981,8.0622,0;-.884,8.7272,0;-1.384,9.5933,0;16.0981,8.0622,0;16.0981,9.0622,0;5.0981,9.0622,0;5.0981,8.0622,0;15.0981,8.0622,0;15.0981,9.0622,0;6.0981,9.0622,0;6.0981,8.0622,0;14.0981,8.0622,0;14.0981,9.0622,0;7.0981,9.0622,0;7.0981,8.0622,0;13.0981,8.0622,0;13.0981,9.0622,0;8.0981,9.0622,0;8.0981,8.0622,0;12.0981,8.0622,0;12.0981,9.0622,0;9.0981,9.0622,0;9.0981,8.0622,0;11.0981,8.0622,0;11.0981,9.0622,0;10.0981,9.0622,0;10.0981,8.0622,0;-4.116,11.3253,0;-4.616,12.1913,0;1.5311,10.5442,0;.6651,10.0442,0;-2.884,13.1913,0;-2.384,12.3253,0;-.3349,11.7763,0;.5311,12.2763,0;-3.25,11.8253,0;1.0311,11.4103,0;-5.232,10.7583,0;-4.5,13.1244,0;-.0359,14.7583,0;
Duplicates	ChEBI186045_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186045_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186045_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186045_s0.sdf