CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185543 (100168)

Formula C₄₃H₆₅O₈P

MW 740.96

InChIKey YLFOGTHIWDVYDD-ZZNLRWNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 116

Rotat_Bonds 36

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 9.24

logP 11.3941

PSA 129.17

MR 218.717

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -371.93452

PM7_Total_Energy_ev -8697.90582

PM7_Electronic_Energy_ev -113343.47375

PM7_Dipole_Debye 1.7079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.486

PM7_LUMO_Energy_ev -0.564

PM7_COSMO_Area_square_ang 666.84

PM7_COSMO_Volue_cubic_ang 1061.19

PM7_Electron_Affinity_ev 0.564

PM7_Ionization_Energy_ev 9.486

PM7_Energy_Gap_ev 8.922

PM7_Global_Hardness_ev 4.461

PM7_Global_Softness_ev 0.22416498542927596

PM7_Chemical_Potential_ev -5.025

PM7_Electronigativity_ev 5.025

PM7_Back_Donation_Energy_ev -1.11525

PM7_Electrophilicity_ev 2.8301529926025553

OPENEYE_Name [(2~{R})-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxy-propyl] (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)OCC(COP(=O)(O)O)OC(=O)CCCCC=CCC=CCC=CCC=CCC

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

InChI 1/C43H65O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,25,27-28,30-31,33,41H,3-4,9-10,15-16,20,24,26,29,32,34-40H2,1-2H3,(H2,46,47,48)/f/h46-47H

InChI_3D 1S/C43H65O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,25,27-28,30-31,33,41H,3-4,9-10,15-16,20,24,26,29,32,34-40H2,1-2H3,(H2,46,47,48)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,27-25-,30-28-,33-31-/t41-/m1/s1

AuxInfo 1/1/N:23,24,33,34,17,18,13,14,29,30,9,10,5,6,26,28,3,8,1,25,2,4,12,27,7,32,11,16,31,20,15,36,19,39,35,40,37,38,41,42,43,21,22,44,45,46,47,48,49,51,50,52/E:(46,47,48)/F:23,24,33,34,17,18,13,14,29,30,9,10,5,6,26,28,3,8,1,25,2,4,12,27,7,32,11,16,31,20,15,36,19,39,35,40,37,38,41,42,43,21,22,44,45,47,48,46,49,51,50,52/E:(46,47)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;s1s2;s3s5;s4s7;s6s8;s9s13;s10s14;s11s15;s12s16;s17s23;s18s24;s19;s20;s21s35;s22;s36;s38s39;;;s41s42;d21;d22;;;;s21s41;s22s43;s42;d46s47s48s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;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;10.866,-8.0359,0;1.5,2.5981,0;10.866,-6.0359,0;-3,-1.7321,0;11.7321,-8.5359,0;2,3.4641,0;10,-5.5359,0;-5,-1.7321,0;11.7321,-10.5359,0;4,3.4641,0;10,-3.5359,0;-5.5,-2.5981,0;12.5981,-11.0359,0;4.5,4.3301,0;9.134,-3.0359,0;7.5,4.3301,0;9.134,1.9641,0;-4.5,-4.3301,0;12.5981,-13.0359,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;10.866,-7.0359,0;-4,-1.7321,0;11.7321,-9.5359,0;3,3.4641,0;10,-4.5359,0;-5,-3.4641,0;12.5981,-12.0359,0;5.5,4.3301,0;9.134,-2.0359,0;6.5,4.3301,0;9.134,.9641,0;9.134,-1.0359,0;9.134,-.0359,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;8,5.1962,0;8.268,2.4641,0;14,3.4641,0;13,4.4641,0;13,2.4641,0;8,3.4641,0;10,2.4641,0;12,3.4641,0;13,3.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;10.433,-8.2859,0;1.75,2.1651,0;11.299,-5.7859,0;-2.75,-2.1651,0;12.1651,-8.2859,0;1.75,3.8971,0;9.567,-5.7859,0;-5.25,-1.299,0;11.299,-10.7859,0;4.25,3.0311,0;10.433,-3.2859,0;-6,-2.5981,0;13.0311,-10.7859,0;4.25,4.7631,0;8.701,-3.2859,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;12.0981,-13.0359,0;13.0981,-13.0359,0;12.5981,-13.5359,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;11.366,-7.0359,0;10.366,-7.0359,0;-4,-1.2321,0;-4,-2.2321,0;11.2321,-9.5359,0;12.2321,-9.5359,0;3,2.9641,0;3,3.9641,0;10.5,-4.5359,0;9.5,-4.5359,0;-4.567,-3.2141,0;-5.433,-3.7141,0;12.0981,-12.0359,0;13.0981,-12.0359,0;5.5,3.8301,0;5.5,4.8301,0;9.634,-2.0359,0;8.634,-2.0359,0;6.5,4.8301,0;6.5,3.8301,0;8.634,.9641,0;9.634,.9641,0;9.634,-1.0359,0;8.634,-1.0359,0;8.634,-.0359,0;9.634,-.0359,0;9,3.9641,0;9,2.9641,0;11,2.9641,0;11,3.9641,0;10,3.9641,0;13.433,4.7141,0;12.567,2.2141,0;

Duplicates ChEBI185543

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185543.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185543.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185543.sdf

Formula	C₄₃H₆₅O₈P
MW	740.96
InChIKey	YLFOGTHIWDVYDD-ZZNLRWNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	116
Rotat_Bonds	36
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	9.24
logP	11.3941
PSA	129.17
MR	218.717
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-371.93452
PM7_Total_Energy_ev	-8697.90582
PM7_Electronic_Energy_ev	-113343.47375
PM7_Dipole_Debye	1.7079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.486
PM7_LUMO_Energy_ev	-0.564
PM7_COSMO_Area_square_ang	666.84
PM7_COSMO_Volue_cubic_ang	1061.19
PM7_Electron_Affinity_ev	0.564
PM7_Ionization_Energy_ev	9.486
PM7_Energy_Gap_ev	8.922
PM7_Global_Hardness_ev	4.461
PM7_Global_Softness_ev	0.22416498542927596
PM7_Chemical_Potential_ev	-5.025
PM7_Electronigativity_ev	5.025
PM7_Back_Donation_Energy_ev	-1.11525
PM7_Electrophilicity_ev	2.8301529926025553
OPENEYE_Name	[(2~{R})-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxy-propyl] (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)OCC(COP(=O)(O)O)OC(=O)CCCCC=CCC=CCC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C43H65O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,25,27-28,30-31,33,41H,3-4,9-10,15-16,20,24,26,29,32,34-40H2,1-2H3,(H2,46,47,48)/f/h46-47H
InChI_3D	1S/C43H65O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,25,27-28,30-31,33,41H,3-4,9-10,15-16,20,24,26,29,32,34-40H2,1-2H3,(H2,46,47,48)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,27-25-,30-28-,33-31-/t41-/m1/s1
AuxInfo	1/1/N:23,24,33,34,17,18,13,14,29,30,9,10,5,6,26,28,3,8,1,25,2,4,12,27,7,32,11,16,31,20,15,36,19,39,35,40,37,38,41,42,43,21,22,44,45,46,47,48,49,51,50,52/E:(46,47,48)/F:23,24,33,34,17,18,13,14,29,30,9,10,5,6,26,28,3,8,1,25,2,4,12,27,7,32,11,16,31,20,15,36,19,39,35,40,37,38,41,42,43,21,22,44,45,47,48,46,49,51,50,52/E:(46,47)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;s1s2;s3s5;s4s7;s6s8;s9s13;s10s14;s11s15;s12s16;s17s23;s18s24;s19;s20;s21s35;s22;s36;s38s39;;;s41s42;d21;d22;;;;s21s41;s22s43;s42;d46s47s48s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;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;10.866,-8.0359,0;1.5,2.5981,0;10.866,-6.0359,0;-3,-1.7321,0;11.7321,-8.5359,0;2,3.4641,0;10,-5.5359,0;-5,-1.7321,0;11.7321,-10.5359,0;4,3.4641,0;10,-3.5359,0;-5.5,-2.5981,0;12.5981,-11.0359,0;4.5,4.3301,0;9.134,-3.0359,0;7.5,4.3301,0;9.134,1.9641,0;-4.5,-4.3301,0;12.5981,-13.0359,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;10.866,-7.0359,0;-4,-1.7321,0;11.7321,-9.5359,0;3,3.4641,0;10,-4.5359,0;-5,-3.4641,0;12.5981,-12.0359,0;5.5,4.3301,0;9.134,-2.0359,0;6.5,4.3301,0;9.134,.9641,0;9.134,-1.0359,0;9.134,-.0359,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;8,5.1962,0;8.268,2.4641,0;14,3.4641,0;13,4.4641,0;13,2.4641,0;8,3.4641,0;10,2.4641,0;12,3.4641,0;13,3.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;10.433,-8.2859,0;1.75,2.1651,0;11.299,-5.7859,0;-2.75,-2.1651,0;12.1651,-8.2859,0;1.75,3.8971,0;9.567,-5.7859,0;-5.25,-1.299,0;11.299,-10.7859,0;4.25,3.0311,0;10.433,-3.2859,0;-6,-2.5981,0;13.0311,-10.7859,0;4.25,4.7631,0;8.701,-3.2859,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;12.0981,-13.0359,0;13.0981,-13.0359,0;12.5981,-13.5359,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;11.366,-7.0359,0;10.366,-7.0359,0;-4,-1.2321,0;-4,-2.2321,0;11.2321,-9.5359,0;12.2321,-9.5359,0;3,2.9641,0;3,3.9641,0;10.5,-4.5359,0;9.5,-4.5359,0;-4.567,-3.2141,0;-5.433,-3.7141,0;12.0981,-12.0359,0;13.0981,-12.0359,0;5.5,3.8301,0;5.5,4.8301,0;9.634,-2.0359,0;8.634,-2.0359,0;6.5,4.8301,0;6.5,3.8301,0;8.634,.9641,0;9.634,.9641,0;9.634,-1.0359,0;8.634,-1.0359,0;8.634,-.0359,0;9.634,-.0359,0;9,3.9641,0;9,2.9641,0;11,2.9641,0;11,3.9641,0;10,3.9641,0;13.433,4.7141,0;12.567,2.2141,0;
Duplicates	ChEBI185543
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185543.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185543.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185543.sdf