CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187739_s0 (102141)

Formula C₄₄H₇₁O₁₀P

MW 791.01

InChIKey URTRMGALUFYRQE-SVWNECTQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 55

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 41

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 8.77

logP 10.4394

PSA 158.63

MR 226.719

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -496.27915

PM7_Total_Energy_ev -9493.1444

PM7_Electronic_Energy_ev -130224.83934

PM7_Dipole_Debye 4.28098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.28

PM7_LUMO_Energy_ev -0.767

PM7_COSMO_Area_square_ang 660.89

PM7_COSMO_Volue_cubic_ang 1112.31

PM7_Electron_Affinity_ev 0.767

PM7_Ionization_Energy_ev 9.28

PM7_Energy_Gap_ev 8.513

PM7_Global_Hardness_ev 4.2565

PM7_Global_Softness_ev 0.2349348055914484

PM7_Chemical_Potential_ev -5.0235

PM7_Electronigativity_ev 5.0235

PM7_Back_Donation_Energy_ev -1.064125

PM7_Electrophilicity_ev 2.9643547809232937

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-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)CCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC(CO)O)CC=CCC=CCC

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

InChI 1/C44H71O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-22,24-25,27-28,30,41-42,45-46H,3-4,6,8-10,15-16,20,23,26,29,31-40H2,1-2H3,(H,49,50)/f/h49H

InChI_3D 1S/C44H71O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-22,24-25,27-28,30,41-42,45-46H,3-4,6,8-10,15-16,20,23,26,29,31-40H2,1-2H3,(H,49,50)/b7-5-,13-11-,14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t41-,42+/m0/s1

AuxInfo 1/1/N:19,20,27,33,13,38,9,36,23,30,5,16,3,12,21,26,1,8,2,22,7,4,25,6,11,24,15,10,29,14,35,28,37,34,31,32,39,41,40,42,43,44,17,18,48,49,45,46,47,50,51,53,54,52,55/E:(49,50)/F:19,20,27,33,13,38,9,36,23,30,5,16,3,12,21,26,1,8,2,22,7,4,25,6,11,24,15,10,29,14,35,28,37,34,31,32,39,41,40,42,43,44,17,18,48,49,45,46,50,47,51,53,54,52,55/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;w9;w10;w11;w12;;;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s19;s14;s15;s16;s17;s18;s20;s28s32;s29;s30;s31s35;s33s36;;;;;s39s41;s40s42;d17;d18;;s39;s43;;s17s40;s18s44;s41;s42;d47s50s53s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;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;s48;s49;s50;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-11,-11.7321,0;-10.134,-12.2321,0;-1.5,4.3301,0;-5,-1.7321,0;-11,-9.7321,0;-10.134,-14.2321,0;-1,5.1962,0;-5.5,-2.5981,0;-11.866,-9.2321,0;-9.2679,-14.7321,0;-11.866,-4.2321,0;-9.5,-2.5981,0;-2,6.9282,0;-9.2679,-19.7321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-11,-10.7321,0;-10.134,-13.2321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-11.866,-8.2321,0;-9.2679,-15.7321,0;-11.866,-5.2321,0;-8.5,-2.5981,0;-9.2679,-18.7321,0;-7.5,-2.5981,0;-11.866,-7.2321,0;-9.2679,-16.7321,0;-11.866,-6.2321,0;-9.2679,-17.7321,0;-7,1.2679,0;-11,-2.7321,0;-9,1.2679,0;-11,-.7321,0;-8,1.2679,0;-11,-1.7321,0;-12.7321,-3.7321,0;-10,-3.4641,0;-11,2.2679,0;-6,1.2679,0;-8,2.2679,0;-12,1.2679,0;-11,-3.7321,0;-10,-1.7321,0;-10,1.2679,0;-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;-11.433,-11.9821,0;-9.701,-11.9821,0;-2,4.3301,0;-5.25,-1.299,0;-10.567,-9.4821,0;-10.567,-14.4821,0;-.5,5.1962,0;-5.25,-3.0311,0;-12.299,-9.4821,0;-8.8349,-14.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-9.7679,-19.7321,0;-8.7679,-19.7321,0;-9.2679,-20.2321,0;-.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;-10.5,-10.7321,0;-11.5,-10.7321,0;-10.634,-13.2321,0;-9.634,-13.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.366,-8.2321,0;-12.366,-8.2321,0;-9.7679,-15.7321,0;-8.7679,-15.7321,0;-12.366,-5.2321,0;-11.366,-5.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-8.7679,-18.7321,0;-9.7679,-18.7321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.366,-7.2321,0;-12.366,-7.2321,0;-9.7679,-16.7321,0;-8.7679,-16.7321,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-8.7679,-17.7321,0;-9.7679,-17.7321,0;-7,.7679,0;-7,1.7679,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-9,1.7679,0;-9,.7679,0;-10.5,-.7321,0;-11.5,-.7321,0;-8,.7679,0;-11.5,-1.7321,0;-5.75,.8349,0;-7.567,2.5179,0;-12.25,1.701,0;

Duplicates ChEBI187739_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187739_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187739_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187739_s0.sdf

Formula	C₄₄H₇₁O₁₀P
MW	791.01
InChIKey	URTRMGALUFYRQE-SVWNECTQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	55
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	41
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	8.77
logP	10.4394
PSA	158.63
MR	226.719
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-496.27915
PM7_Total_Energy_ev	-9493.1444
PM7_Electronic_Energy_ev	-130224.83934
PM7_Dipole_Debye	4.28098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.28
PM7_LUMO_Energy_ev	-0.767
PM7_COSMO_Area_square_ang	660.89
PM7_COSMO_Volue_cubic_ang	1112.31
PM7_Electron_Affinity_ev	0.767
PM7_Ionization_Energy_ev	9.28
PM7_Energy_Gap_ev	8.513
PM7_Global_Hardness_ev	4.2565
PM7_Global_Softness_ev	0.2349348055914484
PM7_Chemical_Potential_ev	-5.0235
PM7_Electronigativity_ev	5.0235
PM7_Back_Donation_Energy_ev	-1.064125
PM7_Electrophilicity_ev	2.9643547809232937
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-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)CCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC(CO)O)CC=CCC=CCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C44H71O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-22,24-25,27-28,30,41-42,45-46H,3-4,6,8-10,15-16,20,23,26,29,31-40H2,1-2H3,(H,49,50)/f/h49H
InChI_3D	1S/C44H71O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-22,24-25,27-28,30,41-42,45-46H,3-4,6,8-10,15-16,20,23,26,29,31-40H2,1-2H3,(H,49,50)/b7-5-,13-11-,14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t41-,42+/m0/s1
AuxInfo	1/1/N:19,20,27,33,13,38,9,36,23,30,5,16,3,12,21,26,1,8,2,22,7,4,25,6,11,24,15,10,29,14,35,28,37,34,31,32,39,41,40,42,43,44,17,18,48,49,45,46,47,50,51,53,54,52,55/E:(49,50)/F:19,20,27,33,13,38,9,36,23,30,5,16,3,12,21,26,1,8,2,22,7,4,25,6,11,24,15,10,29,14,35,28,37,34,31,32,39,41,40,42,43,44,17,18,48,49,45,46,50,47,51,53,54,52,55/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;w9;w10;w11;w12;;;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s19;s14;s15;s16;s17;s18;s20;s28s32;s29;s30;s31s35;s33s36;;;;;s39s41;s40s42;d17;d18;;s39;s43;;s17s40;s18s44;s41;s42;d47s50s53s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;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;s48;s49;s50;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-11,-11.7321,0;-10.134,-12.2321,0;-1.5,4.3301,0;-5,-1.7321,0;-11,-9.7321,0;-10.134,-14.2321,0;-1,5.1962,0;-5.5,-2.5981,0;-11.866,-9.2321,0;-9.2679,-14.7321,0;-11.866,-4.2321,0;-9.5,-2.5981,0;-2,6.9282,0;-9.2679,-19.7321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-11,-10.7321,0;-10.134,-13.2321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-11.866,-8.2321,0;-9.2679,-15.7321,0;-11.866,-5.2321,0;-8.5,-2.5981,0;-9.2679,-18.7321,0;-7.5,-2.5981,0;-11.866,-7.2321,0;-9.2679,-16.7321,0;-11.866,-6.2321,0;-9.2679,-17.7321,0;-7,1.2679,0;-11,-2.7321,0;-9,1.2679,0;-11,-.7321,0;-8,1.2679,0;-11,-1.7321,0;-12.7321,-3.7321,0;-10,-3.4641,0;-11,2.2679,0;-6,1.2679,0;-8,2.2679,0;-12,1.2679,0;-11,-3.7321,0;-10,-1.7321,0;-10,1.2679,0;-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;-11.433,-11.9821,0;-9.701,-11.9821,0;-2,4.3301,0;-5.25,-1.299,0;-10.567,-9.4821,0;-10.567,-14.4821,0;-.5,5.1962,0;-5.25,-3.0311,0;-12.299,-9.4821,0;-8.8349,-14.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-9.7679,-19.7321,0;-8.7679,-19.7321,0;-9.2679,-20.2321,0;-.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;-10.5,-10.7321,0;-11.5,-10.7321,0;-10.634,-13.2321,0;-9.634,-13.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.366,-8.2321,0;-12.366,-8.2321,0;-9.7679,-15.7321,0;-8.7679,-15.7321,0;-12.366,-5.2321,0;-11.366,-5.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-8.7679,-18.7321,0;-9.7679,-18.7321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.366,-7.2321,0;-12.366,-7.2321,0;-9.7679,-16.7321,0;-8.7679,-16.7321,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-8.7679,-17.7321,0;-9.7679,-17.7321,0;-7,.7679,0;-7,1.7679,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-9,1.7679,0;-9,.7679,0;-10.5,-.7321,0;-11.5,-.7321,0;-8,.7679,0;-11.5,-1.7321,0;-5.75,.8349,0;-7.567,2.5179,0;-12.25,1.701,0;
Duplicates	ChEBI187739_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187739_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187739_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187739_s0.sdf