CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187527 (101943)

Formula C₄₃H₆₉O₈P

MW 744.99

InChIKey LZNAYIAOAIAUJH-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 -423.34426

PM7_Total_Energy_ev -8753.51347

PM7_Electronic_Energy_ev -115264.80262

PM7_Dipole_Debye 1.48848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.331

PM7_LUMO_Energy_ev -0.436

PM7_COSMO_Area_square_ang 684.71

PM7_COSMO_Volue_cubic_ang 1047.48

PM7_Electron_Affinity_ev 0.436

PM7_Ionization_Energy_ev 9.331

PM7_Energy_Gap_ev 8.895

PM7_Global_Hardness_ev 4.4475

PM7_Global_Softness_ev 0.22484541877459246

PM7_Chemical_Potential_ev -4.8835

PM7_Electronigativity_ev 4.8835

PM7_Back_Donation_Energy_ev -1.111875

PM7_Electrophilicity_ev 2.6811211073636874

OPENEYE_Name [(1~{R})-1-[[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxymethyl]-2-phosphonooxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate

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

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)O[C@H](COC(=O)CCCC/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/h6,8,11-14,17-19,21-23,26-29,41H,3-5,7,9-10,15-16,20,24-25,30-40H2,1-2H3,(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/h6,8,11-14,17-19,21-23,26-29,41H,3-5,7,9-10,15-16,20,24-25,30-40H2,1-2H3,(H2,46,47,48)/b8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-/t41-/m1/s1

AuxInfo 1/1/N:20,19,33,27,39,13,35,9,29,23,15,5,11,1,25,21,7,2,3,22,4,8,6,26,24,12,10,16,14,30,28,36,34,40,37,38,31,32,41,42,43,17,18,44,45,46,47,48,49,51,50,52/E:(46,47,48)/F:20,19,33,27,39,13,35,9,29,23,15,5,11,1,25,21,7,2,3,22,4,8,6,26,24,12,10,16,14,30,28,36,34,40,37,38,31,32,41,42,43,17,18,44,45,47,48,46,49,51,50,52/E:(46,47)/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;s1s2;s3s4;s5s9;s6s10;s7s11;s8s12;s13s19;s14;s15;s16;s17;s18;s20;s28;s29;s30;s31s34;s32;s33s35;s36s38;;;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;3.3923,17.3923,0;1.6603,16.3923,0;-.5,-.866,0;-2,1.7321,0;3.3923,18.3923,0;1.6603,15.3923,0;.5,-2.5981,0;-3,3.4641,0;4.7583,18.0263,0;-.0718,14.3923,0;0,-3.4641,0;-4,3.4641,0;5.7583,18.0263,0;-.0718,13.3923,0;-6.5,7.7942,0;-5.2679,10.3923,0;-2,-3.4641,0;8.2583,13.6961,0;-.5,.866,0;2.5263,16.8923,0;0,-1.7321,0;-2.5,2.5981,0;4.2583,18.8923,0;.7942,14.8923,0;-1,-3.4641,0;-4.5,4.3301,0;6.2583,17.1602,0;-.9378,12.8923,0;-6,6.9282,0;-4.4019,10.8923,0;7.7583,14.5622,0;-5,5.1962,0;6.7583,16.2942,0;-1.8038,12.3923,0;-5.5,6.0622,0;-3.5359,11.3923,0;7.2583,15.4282,0;-2.6699,11.8923,0;-6.5,9.5263,0;-7.5,11.2583,0;-7,10.3923,0;-7.5,7.7942,0;-5.2679,9.3923,0;-9,13.8564,0;-9.366,12.4904,0;-7.634,13.4904,0;-6,8.6603,0;-6.134,10.8923,0;-8,12.1244,0;-8.5,12.9904,0;.5,0,0;-.75,2.1651,0;3.8253,17.1423,0;1.2272,16.6423,0;-1,-.866,0;-2.25,1.299,0;2.9593,18.6423,0;2.0933,15.1423,0;1,-2.5981,0;-2.75,3.8971,0;4.5083,17.5933,0;-.5048,14.6423,0;.25,-3.8971,0;-4.25,3.0311,0;6.0083,18.4593,0;.3612,13.1423,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;7.8253,13.4461,0;8.6913,13.9461,0;8.5083,13.2631,0;-.067,1.116,0;-.933,.616,0;2.2763,17.3253,0;2.7763,16.4593,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;4.6913,19.1423,0;4.0083,19.3253,0;.5442,15.3253,0;1.0442,14.4593,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,4.5801,0;-4.933,4.0801,0;5.8253,16.9102,0;6.6913,17.4102,0;-1.1878,13.3253,0;-.6878,12.4593,0;-6.433,6.6782,0;-5.567,7.1782,0;-4.1519,10.4593,0;-4.6519,11.3253,0;8.1913,14.8122,0;7.3253,14.3122,0;-4.567,5.4462,0;-5.433,4.9462,0;6.3253,16.0442,0;7.1913,16.5442,0;-2.0538,12.8253,0;-1.5538,11.9593,0;-5.933,5.8122,0;-5.067,6.3122,0;-3.2859,10.9593,0;-3.7859,11.8253,0;7.6913,15.6782,0;6.8253,15.1782,0;-2.9199,12.3253,0;-2.4199,11.4593,0;-6.933,9.2763,0;-6.067,9.7763,0;-7.067,11.5083,0;-7.933,11.0083,0;-7.433,10.1423,0;-9.799,12.7404,0;-7.201,13.2404,0;

Duplicates ChEBI187527

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187527.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187527.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187527.sdf

Formula	C₄₃H₆₉O₈P
MW	744.99
InChIKey	LZNAYIAOAIAUJH-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	-423.34426
PM7_Total_Energy_ev	-8753.51347
PM7_Electronic_Energy_ev	-115264.80262
PM7_Dipole_Debye	1.48848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.331
PM7_LUMO_Energy_ev	-0.436
PM7_COSMO_Area_square_ang	684.71
PM7_COSMO_Volue_cubic_ang	1047.48
PM7_Electron_Affinity_ev	0.436
PM7_Ionization_Energy_ev	9.331
PM7_Energy_Gap_ev	8.895
PM7_Global_Hardness_ev	4.4475
PM7_Global_Softness_ev	0.22484541877459246
PM7_Chemical_Potential_ev	-4.8835
PM7_Electronigativity_ev	4.8835
PM7_Back_Donation_Energy_ev	-1.111875
PM7_Electrophilicity_ev	2.6811211073636874
OPENEYE_Name	[(1~{R})-1-[[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxymethyl]-2-phosphonooxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)O[C@H](COC(=O)CCCC/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/h6,8,11-14,17-19,21-23,26-29,41H,3-5,7,9-10,15-16,20,24-25,30-40H2,1-2H3,(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/h6,8,11-14,17-19,21-23,26-29,41H,3-5,7,9-10,15-16,20,24-25,30-40H2,1-2H3,(H2,46,47,48)/b8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-/t41-/m1/s1
AuxInfo	1/1/N:20,19,33,27,39,13,35,9,29,23,15,5,11,1,25,21,7,2,3,22,4,8,6,26,24,12,10,16,14,30,28,36,34,40,37,38,31,32,41,42,43,17,18,44,45,46,47,48,49,51,50,52/E:(46,47,48)/F:20,19,33,27,39,13,35,9,29,23,15,5,11,1,25,21,7,2,3,22,4,8,6,26,24,12,10,16,14,30,28,36,34,40,37,38,31,32,41,42,43,17,18,44,45,47,48,46,49,51,50,52/E:(46,47)/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;s1s2;s3s4;s5s9;s6s10;s7s11;s8s12;s13s19;s14;s15;s16;s17;s18;s20;s28;s29;s30;s31s34;s32;s33s35;s36s38;;;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;3.3923,17.3923,0;1.6603,16.3923,0;-.5,-.866,0;-2,1.7321,0;3.3923,18.3923,0;1.6603,15.3923,0;.5,-2.5981,0;-3,3.4641,0;4.7583,18.0263,0;-.0718,14.3923,0;0,-3.4641,0;-4,3.4641,0;5.7583,18.0263,0;-.0718,13.3923,0;-6.5,7.7942,0;-5.2679,10.3923,0;-2,-3.4641,0;8.2583,13.6961,0;-.5,.866,0;2.5263,16.8923,0;0,-1.7321,0;-2.5,2.5981,0;4.2583,18.8923,0;.7942,14.8923,0;-1,-3.4641,0;-4.5,4.3301,0;6.2583,17.1602,0;-.9378,12.8923,0;-6,6.9282,0;-4.4019,10.8923,0;7.7583,14.5622,0;-5,5.1962,0;6.7583,16.2942,0;-1.8038,12.3923,0;-5.5,6.0622,0;-3.5359,11.3923,0;7.2583,15.4282,0;-2.6699,11.8923,0;-6.5,9.5263,0;-7.5,11.2583,0;-7,10.3923,0;-7.5,7.7942,0;-5.2679,9.3923,0;-9,13.8564,0;-9.366,12.4904,0;-7.634,13.4904,0;-6,8.6603,0;-6.134,10.8923,0;-8,12.1244,0;-8.5,12.9904,0;.5,0,0;-.75,2.1651,0;3.8253,17.1423,0;1.2272,16.6423,0;-1,-.866,0;-2.25,1.299,0;2.9593,18.6423,0;2.0933,15.1423,0;1,-2.5981,0;-2.75,3.8971,0;4.5083,17.5933,0;-.5048,14.6423,0;.25,-3.8971,0;-4.25,3.0311,0;6.0083,18.4593,0;.3612,13.1423,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;7.8253,13.4461,0;8.6913,13.9461,0;8.5083,13.2631,0;-.067,1.116,0;-.933,.616,0;2.2763,17.3253,0;2.7763,16.4593,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;4.6913,19.1423,0;4.0083,19.3253,0;.5442,15.3253,0;1.0442,14.4593,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,4.5801,0;-4.933,4.0801,0;5.8253,16.9102,0;6.6913,17.4102,0;-1.1878,13.3253,0;-.6878,12.4593,0;-6.433,6.6782,0;-5.567,7.1782,0;-4.1519,10.4593,0;-4.6519,11.3253,0;8.1913,14.8122,0;7.3253,14.3122,0;-4.567,5.4462,0;-5.433,4.9462,0;6.3253,16.0442,0;7.1913,16.5442,0;-2.0538,12.8253,0;-1.5538,11.9593,0;-5.933,5.8122,0;-5.067,6.3122,0;-3.2859,10.9593,0;-3.7859,11.8253,0;7.6913,15.6782,0;6.8253,15.1782,0;-2.9199,12.3253,0;-2.4199,11.4593,0;-6.933,9.2763,0;-6.067,9.7763,0;-7.067,11.5083,0;-7.933,11.0083,0;-7.433,10.1423,0;-9.799,12.7404,0;-7.201,13.2404,0;
Duplicates	ChEBI187527
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187527.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187527.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187527.sdf