CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185390 (100022)

Formula C₄₇H₈₁O₈P

MW 805.13

InChIKey OGBVNEMIJXSQKJ-UFPPRFCCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 137

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 136

Rotat_Bonds 44

Unbranched_Chain 21

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 13.84

logP 13.8505

PSA 129.17

MR 239.841

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -493.21983

PM7_Total_Energy_ev -9408.66212

PM7_Electronic_Energy_ev -133870.63515

PM7_Dipole_Debye 1.33635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.602

PM7_LUMO_Energy_ev -0.458

PM7_COSMO_Area_square_ang 729.89

PM7_COSMO_Volue_cubic_ang 1162.77

PM7_Electron_Affinity_ev 0.458

PM7_Ionization_Energy_ev 9.602

PM7_Energy_Gap_ev 9.144

PM7_Global_Hardness_ev 4.572

PM7_Global_Softness_ev 0.21872265966754156

PM7_Chemical_Potential_ev -5.03

PM7_Electronigativity_ev 5.03

PM7_Back_Donation_Energy_ev -1.143

PM7_Electrophilicity_ev 2.766940069991251

OPENEYE_Name [(1~{R})-1-[[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxymethyl]-2-phosphonooxy-ethyl] (~{Z})-docos-13-enoate

SMILES C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCC=CCCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)COP(=O)(O)O

InChI 1/C47H81O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23,25,29,31,35,37,45H,3-10,12,14-16,21-22,24,26-28,30,32-34,36,38-44H2,1-2H3,(H2,50,51,52)/f/h50-51H

InChI_3D 1S/C47H81O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23,25,29,31,35,37,45H,3-10,12,14-16,21-22,24,26-28,30,32-34,36,38-44H2,1-2H3,(H2,50,51,52)/b13-11-,19-17-,20-18-,25-23-,31-29-,37-35-/t45-/m1/s1

AuxInfo 1/1/N:15,16,27,28,33,34,29,38,22,39,10,35,8,30,20,23,6,11,4,12,18,24,2,31,1,36,17,40,3,42,5,44,19,43,7,41,9,37,21,32,25,26,45,46,47,13,14,48,49,50,51,52,53,55,54,56/E:(50,51,52)/F:15,16,27,28,33,34,29,38,22,39,10,35,8,30,20,23,6,11,4,12,18,24,2,31,1,36,17,40,3,42,5,44,19,43,7,41,9,37,21,32,25,26,45,46,47,13,14,48,49,51,52,50,53,55,54,56/E:(50,51)/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12;s13s21;s14;s15;s16;s22;s23;s24;s26;s27s29;s28;s30;s31;s32;s34;s35s38;s36;s37;s40;s41;s42s43;;;s45s46;d13;d14;;;;s13s45;s14s47;s46;d50s51s52s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s46;s47;s51;s52;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-3,3.4641,0;1,-5.1962,0;-4,3.4641,0;2,-5.1962,0;-3,20.9282,0;-3.866,20.4282,0;-5.5,6.0622,0;-3.866,8.4282,0;4.5,-9.5263,0;-3,28.9282,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;.5,-4.3301,0;-4.5,4.3301,0;2.5,-6.0622,0;-3,21.9282,0;-3.866,19.4282,0;-5,5.1962,0;-3.866,9.4282,0;4,-8.6603,0;-3,27.9282,0;3,-6.9282,0;-3,22.9282,0;-3.866,18.4282,0;-3.866,10.4282,0;3.5,-7.7942,0;-3,26.9282,0;-3,23.9282,0;-3.866,17.4282,0;-3.866,11.4282,0;-3,25.9282,0;-3,24.9282,0;-3.866,16.4282,0;-3.866,12.4282,0;-3.866,15.4282,0;-3.866,13.4282,0;-3.866,14.4282,0;-4,6.9282,0;-2,6.9282,0;-3,6.9282,0;-6.5,6.0622,0;-4.7321,7.9282,0;1,6.9282,0;0,5.9282,0;0,7.9282,0;-5,6.9282,0;-3,7.9282,0;-1,6.9282,0;0,6.9282,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;-2.25,1.299,0;-.5,-3.4641,0;-2.75,3.8971,0;.75,-5.6292,0;-4.25,3.0311,0;2.25,-4.7631,0;-2.567,20.6782,0;-4.299,20.6782,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;-3.5,28.9282,0;-2.5,28.9282,0;-3,29.4282,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;.067,-4.5801,0;.933,-4.0801,0;-4.067,4.5801,0;-4.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;-3.5,21.9282,0;-2.5,21.9282,0;-3.366,19.4282,0;-4.366,19.4282,0;-5.433,4.9462,0;-4.567,5.4462,0;-4.366,9.4282,0;-3.366,9.4282,0;4.433,-8.4103,0;3.567,-8.9103,0;-2.5,27.9282,0;-3.5,27.9282,0;2.567,-7.1782,0;3.433,-6.6782,0;-3.5,22.9282,0;-2.5,22.9282,0;-3.366,18.4282,0;-4.366,18.4282,0;-4.366,10.4282,0;-3.366,10.4282,0;3.933,-7.5442,0;3.067,-8.0442,0;-2.5,26.9282,0;-3.5,26.9282,0;-3.5,23.9282,0;-2.5,23.9282,0;-3.366,17.4282,0;-4.366,17.4282,0;-4.366,11.4282,0;-3.366,11.4282,0;-2.5,25.9282,0;-3.5,25.9282,0;-3.5,24.9282,0;-2.5,24.9282,0;-3.366,16.4282,0;-4.366,16.4282,0;-4.366,12.4282,0;-3.366,12.4282,0;-3.366,15.4282,0;-4.366,15.4282,0;-4.366,13.4282,0;-3.366,13.4282,0;-3.366,14.4282,0;-4.366,14.4282,0;-4,6.4282,0;-4,7.4282,0;-2,7.4282,0;-2,6.4282,0;-3,6.4282,0;.433,5.6782,0;-.433,8.1782,0;

Duplicates ChEBI185390

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185390.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185390.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185390.sdf

Formula	C₄₇H₈₁O₈P
MW	805.13
InChIKey	OGBVNEMIJXSQKJ-UFPPRFCCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	137
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	136
Rotat_Bonds	44
Unbranched_Chain	21
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	13.84
logP	13.8505
PSA	129.17
MR	239.841
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-493.21983
PM7_Total_Energy_ev	-9408.66212
PM7_Electronic_Energy_ev	-133870.63515
PM7_Dipole_Debye	1.33635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.602
PM7_LUMO_Energy_ev	-0.458
PM7_COSMO_Area_square_ang	729.89
PM7_COSMO_Volue_cubic_ang	1162.77
PM7_Electron_Affinity_ev	0.458
PM7_Ionization_Energy_ev	9.602
PM7_Energy_Gap_ev	9.144
PM7_Global_Hardness_ev	4.572
PM7_Global_Softness_ev	0.21872265966754156
PM7_Chemical_Potential_ev	-5.03
PM7_Electronigativity_ev	5.03
PM7_Back_Donation_Energy_ev	-1.143
PM7_Electrophilicity_ev	2.766940069991251
OPENEYE_Name	[(1~{R})-1-[[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxymethyl]-2-phosphonooxy-ethyl] (~{Z})-docos-13-enoate
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)COP(=O)(O)O
InChI	1/C47H81O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23,25,29,31,35,37,45H,3-10,12,14-16,21-22,24,26-28,30,32-34,36,38-44H2,1-2H3,(H2,50,51,52)/f/h50-51H
InChI_3D	1S/C47H81O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23,25,29,31,35,37,45H,3-10,12,14-16,21-22,24,26-28,30,32-34,36,38-44H2,1-2H3,(H2,50,51,52)/b13-11-,19-17-,20-18-,25-23-,31-29-,37-35-/t45-/m1/s1
AuxInfo	1/1/N:15,16,27,28,33,34,29,38,22,39,10,35,8,30,20,23,6,11,4,12,18,24,2,31,1,36,17,40,3,42,5,44,19,43,7,41,9,37,21,32,25,26,45,46,47,13,14,48,49,50,51,52,53,55,54,56/E:(50,51,52)/F:15,16,27,28,33,34,29,38,22,39,10,35,8,30,20,23,6,11,4,12,18,24,2,31,1,36,17,40,3,42,5,44,19,43,7,41,9,37,21,32,25,26,45,46,47,13,14,48,49,51,52,50,53,55,54,56/E:(50,51)/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12;s13s21;s14;s15;s16;s22;s23;s24;s26;s27s29;s28;s30;s31;s32;s34;s35s38;s36;s37;s40;s41;s42s43;;;s45s46;d13;d14;;;;s13s45;s14s47;s46;d50s51s52s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s46;s47;s51;s52;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-3,3.4641,0;1,-5.1962,0;-4,3.4641,0;2,-5.1962,0;-3,20.9282,0;-3.866,20.4282,0;-5.5,6.0622,0;-3.866,8.4282,0;4.5,-9.5263,0;-3,28.9282,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;.5,-4.3301,0;-4.5,4.3301,0;2.5,-6.0622,0;-3,21.9282,0;-3.866,19.4282,0;-5,5.1962,0;-3.866,9.4282,0;4,-8.6603,0;-3,27.9282,0;3,-6.9282,0;-3,22.9282,0;-3.866,18.4282,0;-3.866,10.4282,0;3.5,-7.7942,0;-3,26.9282,0;-3,23.9282,0;-3.866,17.4282,0;-3.866,11.4282,0;-3,25.9282,0;-3,24.9282,0;-3.866,16.4282,0;-3.866,12.4282,0;-3.866,15.4282,0;-3.866,13.4282,0;-3.866,14.4282,0;-4,6.9282,0;-2,6.9282,0;-3,6.9282,0;-6.5,6.0622,0;-4.7321,7.9282,0;1,6.9282,0;0,5.9282,0;0,7.9282,0;-5,6.9282,0;-3,7.9282,0;-1,6.9282,0;0,6.9282,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;-2.25,1.299,0;-.5,-3.4641,0;-2.75,3.8971,0;.75,-5.6292,0;-4.25,3.0311,0;2.25,-4.7631,0;-2.567,20.6782,0;-4.299,20.6782,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;-3.5,28.9282,0;-2.5,28.9282,0;-3,29.4282,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;.067,-4.5801,0;.933,-4.0801,0;-4.067,4.5801,0;-4.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;-3.5,21.9282,0;-2.5,21.9282,0;-3.366,19.4282,0;-4.366,19.4282,0;-5.433,4.9462,0;-4.567,5.4462,0;-4.366,9.4282,0;-3.366,9.4282,0;4.433,-8.4103,0;3.567,-8.9103,0;-2.5,27.9282,0;-3.5,27.9282,0;2.567,-7.1782,0;3.433,-6.6782,0;-3.5,22.9282,0;-2.5,22.9282,0;-3.366,18.4282,0;-4.366,18.4282,0;-4.366,10.4282,0;-3.366,10.4282,0;3.933,-7.5442,0;3.067,-8.0442,0;-2.5,26.9282,0;-3.5,26.9282,0;-3.5,23.9282,0;-2.5,23.9282,0;-3.366,17.4282,0;-4.366,17.4282,0;-4.366,11.4282,0;-3.366,11.4282,0;-2.5,25.9282,0;-3.5,25.9282,0;-3.5,24.9282,0;-2.5,24.9282,0;-3.366,16.4282,0;-4.366,16.4282,0;-4.366,12.4282,0;-3.366,12.4282,0;-3.366,15.4282,0;-4.366,15.4282,0;-4.366,13.4282,0;-3.366,13.4282,0;-3.366,14.4282,0;-4.366,14.4282,0;-4,6.4282,0;-4,7.4282,0;-2,7.4282,0;-2,6.4282,0;-3,6.4282,0;.433,5.6782,0;-.433,8.1782,0;
Duplicates	ChEBI185390
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185390.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185390.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185390.sdf