CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187296 (101729)

Formula C₄₃H₆₉O₈P

MW 744.99

InChIKey LMRGXWKSGCXJBV-ZZNLRWNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 121

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 120

Rotat_Bonds 38

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 10.55

logP 11.8421

PSA 129.17

MR 219.665

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -426.09668

PM7_Total_Energy_ev -8753.50465

PM7_Electronic_Energy_ev -117019.34952

PM7_Dipole_Debye 2.69962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.47

PM7_LUMO_Energy_ev -0.397

PM7_COSMO_Area_square_ang 640.12

PM7_COSMO_Volue_cubic_ang 1089.23

PM7_Electron_Affinity_ev 0.397

PM7_Ionization_Energy_ev 9.47

PM7_Energy_Gap_ev 9.073

PM7_Global_Hardness_ev 4.5365

PM7_Global_Softness_ev 0.22043425548330212

PM7_Chemical_Potential_ev -4.9335

PM7_Electronigativity_ev 4.9335

PM7_Back_Donation_Energy_ev -1.134125

PM7_Electrophilicity_ev 2.682621211286234

OPENEYE_Name [(1~{R})-1-[[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxymethyl]-2-phosphonooxy-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(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)O

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

InChI 1/C43H69O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26,28,32,34,41H,3-4,6,8-10,15-16,20,24-25,27,29-31,33,35-40H2,1-2H3,(H2,46,47,48)/f/h46-47H

InChI_3D 1S/C43H69O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26,28,32,34,41H,3-4,6,8-10,15-16,20,24-25,27,29-31,33,35-40H2,1-2H3,(H2,46,47,48)/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,34-32-/t41-/m1/s1

AuxInfo 1/1/N:19,20,27,33,13,37,9,34,24,29,7,15,5,11,22,26,3,12,1,21,2,4,16,23,30,6,35,8,38,25,40,10,39,14,36,28,31,32,41,42,43,17,18,44,45,46,47,48,49,51,50,52/E:(46,47,48)/F:19,20,27,33,13,37,9,34,24,29,7,15,5,11,22,26,3,12,1,21,2,4,16,23,30,6,35,8,38,25,40,10,39,14,36,28,31,32,41,42,43,17,18,44,45,47,48,46,49,51,50,52/E:(46,47)/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;w9;w10;w11;w12;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s12;s13s19;s14;s15;s16;s17;s18s28;s20;s29;s30;s31;s33s34;s35;s36;s38s39;;;s41s42;d17;d18;;;;s17s41;s18s43;s42;d46s47s48s51;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;s47;s48;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;9,16.4641,0;9,14.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;8.134,16.9641,0;9.866,13.9641,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;8.134,21.9641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;9,15.4641,0;-5,-3.4641,0;5.5,4.3301,0;8.134,17.9641,0;9.866,12.9641,0;9.866,6.9641,0;6.5,4.3301,0;8.134,20.9641,0;8.134,18.9641,0;9.866,11.9641,0;9.866,7.9641,0;8.134,19.9641,0;9.866,10.9641,0;9.866,8.9641,0;9.866,9.9641,0;9,4.4641,0;9,2.4641,0;9,3.4641,0;10.7321,5.4641,0;8,5.1962,0;9,-.5359,0;10,.4641,0;8,.4641,0;9,5.4641,0;8,3.4641,0;9,1.4641,0;9,.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;9.433,16.7141,0;8.567,14.2141,0;-6,-2.5981,0;4.25,4.7631,0;7.701,16.7141,0;10.299,14.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;8.634,21.9641,0;7.634,21.9641,0;8.134,22.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;8.5,15.4641,0;9.5,15.4641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;8.634,17.9641,0;7.634,17.9641,0;9.366,12.9641,0;10.366,12.9641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;7.634,20.9641,0;8.634,20.9641,0;8.634,18.9641,0;7.634,18.9641,0;9.366,11.9641,0;10.366,11.9641,0;10.366,7.9641,0;9.366,7.9641,0;7.634,19.9641,0;8.634,19.9641,0;9.366,10.9641,0;10.366,10.9641,0;10.366,8.9641,0;9.366,8.9641,0;9.366,9.9641,0;10.366,9.9641,0;9.5,4.4641,0;8.5,4.4641,0;8.5,2.4641,0;9.5,2.4641,0;9.5,3.4641,0;10.25,.0311,0;7.75,.8971,0;

Duplicates ChEBI187296

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187296.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187296.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187296.sdf

Formula	C₄₃H₆₉O₈P
MW	744.99
InChIKey	LMRGXWKSGCXJBV-ZZNLRWNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	121
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	120
Rotat_Bonds	38
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	10.55
logP	11.8421
PSA	129.17
MR	219.665
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-426.09668
PM7_Total_Energy_ev	-8753.50465
PM7_Electronic_Energy_ev	-117019.34952
PM7_Dipole_Debye	2.69962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.47
PM7_LUMO_Energy_ev	-0.397
PM7_COSMO_Area_square_ang	640.12
PM7_COSMO_Volue_cubic_ang	1089.23
PM7_Electron_Affinity_ev	0.397
PM7_Ionization_Energy_ev	9.47
PM7_Energy_Gap_ev	9.073
PM7_Global_Hardness_ev	4.5365
PM7_Global_Softness_ev	0.22043425548330212
PM7_Chemical_Potential_ev	-4.9335
PM7_Electronigativity_ev	4.9335
PM7_Back_Donation_Energy_ev	-1.134125
PM7_Electrophilicity_ev	2.682621211286234
OPENEYE_Name	[(1~{R})-1-[[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxymethyl]-2-phosphonooxy-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(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=C/C/C=CC/C=CC/C=CC/C=CCC)COP(=O)(O)O
InChI	1/C43H69O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26,28,32,34,41H,3-4,6,8-10,15-16,20,24-25,27,29-31,33,35-40H2,1-2H3,(H2,46,47,48)/f/h46-47H
InChI_3D	1S/C43H69O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26,28,32,34,41H,3-4,6,8-10,15-16,20,24-25,27,29-31,33,35-40H2,1-2H3,(H2,46,47,48)/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,34-32-/t41-/m1/s1
AuxInfo	1/1/N:19,20,27,33,13,37,9,34,24,29,7,15,5,11,22,26,3,12,1,21,2,4,16,23,30,6,35,8,38,25,40,10,39,14,36,28,31,32,41,42,43,17,18,44,45,46,47,48,49,51,50,52/E:(46,47,48)/F:19,20,27,33,13,37,9,34,24,29,7,15,5,11,22,26,3,12,1,21,2,4,16,23,30,6,35,8,38,25,40,10,39,14,36,28,31,32,41,42,43,17,18,44,45,47,48,46,49,51,50,52/E:(46,47)/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;w9;w10;w11;w12;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s12;s13s19;s14;s15;s16;s17;s18s28;s20;s29;s30;s31;s33s34;s35;s36;s38s39;;;s41s42;d17;d18;;;;s17s41;s18s43;s42;d46s47s48s51;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;s47;s48;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;9,16.4641,0;9,14.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;8.134,16.9641,0;9.866,13.9641,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;8.134,21.9641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;9,15.4641,0;-5,-3.4641,0;5.5,4.3301,0;8.134,17.9641,0;9.866,12.9641,0;9.866,6.9641,0;6.5,4.3301,0;8.134,20.9641,0;8.134,18.9641,0;9.866,11.9641,0;9.866,7.9641,0;8.134,19.9641,0;9.866,10.9641,0;9.866,8.9641,0;9.866,9.9641,0;9,4.4641,0;9,2.4641,0;9,3.4641,0;10.7321,5.4641,0;8,5.1962,0;9,-.5359,0;10,.4641,0;8,.4641,0;9,5.4641,0;8,3.4641,0;9,1.4641,0;9,.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;9.433,16.7141,0;8.567,14.2141,0;-6,-2.5981,0;4.25,4.7631,0;7.701,16.7141,0;10.299,14.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;8.634,21.9641,0;7.634,21.9641,0;8.134,22.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;8.5,15.4641,0;9.5,15.4641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;8.634,17.9641,0;7.634,17.9641,0;9.366,12.9641,0;10.366,12.9641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;7.634,20.9641,0;8.634,20.9641,0;8.634,18.9641,0;7.634,18.9641,0;9.366,11.9641,0;10.366,11.9641,0;10.366,7.9641,0;9.366,7.9641,0;7.634,19.9641,0;8.634,19.9641,0;9.366,10.9641,0;10.366,10.9641,0;10.366,8.9641,0;9.366,8.9641,0;9.366,9.9641,0;10.366,9.9641,0;9.5,4.4641,0;8.5,4.4641,0;8.5,2.4641,0;9.5,2.4641,0;9.5,3.4641,0;10.25,.0311,0;7.75,.8971,0;
Duplicates	ChEBI187296
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187296.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187296.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187296.sdf