CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186027 (100600)

Formula C₄₂H₇₁O₈P

MW 734.99

InChIKey WGPJKQVKMKZAPU-XAIUAXLWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 121

Rotat_Bonds 39

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 11.37

logP 11.9

PSA 129.17

MR 215.806

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -466.10367

PM7_Total_Energy_ev -8659.00502

PM7_Electronic_Energy_ev -113894.38804

PM7_Dipole_Debye 1.91978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.382

PM7_LUMO_Energy_ev -0.444

PM7_COSMO_Area_square_ang 689.34

PM7_COSMO_Volue_cubic_ang 1039.3

PM7_Electron_Affinity_ev 0.444

PM7_Ionization_Energy_ev 9.382

PM7_Energy_Gap_ev 8.938

PM7_Global_Hardness_ev 4.469

PM7_Global_Softness_ev 0.22376370552696354

PM7_Chemical_Potential_ev -4.913

PM7_Electronigativity_ev 4.913

PM7_Back_Donation_Energy_ev -1.11725

PM7_Electrophilicity_ev 2.7005559409263817

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

SMILES C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCC)COP(=O)(O)O

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCC/C=CC/C=CCCCC

InChI 1/C42H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(44)50-40(39-49-51(45,46)47)38-48-41(43)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,21-22,25,27,40H,3-9,14-15,20,23-24,26,28-39H2,1-2H3,(H2,45,46,47)/f/h45-46H

InChI_3D 1S/C42H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(44)50-40(39-49-51(45,46)47)38-48-41(43)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,21-22,25,27,40H,3-9,14-15,20,23-24,26,28-39H2,1-2H3,(H2,45,46,47)/b12-10-,13-11-,18-16-,19-17-,22-21-,27-25-/t40-/m1/s1

AuxInfo 1/1/N:16,15,28,27,35,29,30,23,21,11,9,7,5,20,18,8,3,12,1,17,2,4,19,24,6,32,10,37,22,39,31,38,36,33,34,25,26,40,41,42,13,14,43,44,45,46,47,48,50,49,51/E:(45,46,47)/F:16,15,28,27,35,29,30,23,21,11,9,7,5,20,18,8,3,12,1,17,2,4,19,24,6,32,10,37,22,39,31,38,36,33,34,25,26,40,41,42,13,14,43,44,46,47,45,48,50,49,51/E:(45,46)/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s15;s16;s23s27;s21;s22;s24;s25;s26;s28s30;s31s34;s32;s33;s37s38;;;s40s41;d13;d14;;;;s13s40;s14s42;s41;d45s46s47s50;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;s46;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;9.5,15.5981,0;9.5,13.5981,0;-3,-1.7321,0;2,3.4641,0;8.634,16.0981,0;10.366,13.0981,0;10.366,5.0981,0;8,3.4641,0;8.634,20.0981,0;-.5,-6.0622,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;9.5,14.5981,0;-2.5,-2.5981,0;3,3.4641,0;8.634,17.0981,0;10.366,12.0981,0;10.366,6.0981,0;7,3.4641,0;8.634,19.0981,0;-1,-5.1962,0;8.634,18.0981,0;-2,-3.4641,0;4,3.4641,0;10.366,11.0981,0;10.366,7.0981,0;6,3.4641,0;-1.5,-4.3301,0;5,3.4641,0;10.366,10.0981,0;10.366,8.0981,0;10.366,9.0981,0;9.5,3.5981,0;9.5,1.5981,0;9.5,2.5981,0;11.232,4.5981,0;8.5,4.3301,0;9.5,-1.4019,0;10.5,-.4019,0;8.5,-.4019,0;9.5,4.5981,0;8.5,2.5981,0;9.5,.5981,0;9.5,-.4019,0;.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;9.933,15.8481,0;9.067,13.3481,0;-3.5,-1.7321,0;1.75,3.8971,0;8.201,15.8481,0;10.799,13.3481,0;9.134,20.0981,0;8.134,20.0981,0;8.634,20.5981,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;9,14.5981,0;10,14.5981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;9.134,17.0981,0;8.134,17.0981,0;9.866,12.0981,0;10.866,12.0981,0;10.866,6.0981,0;9.866,6.0981,0;7,3.9641,0;7,2.9641,0;8.134,19.0981,0;9.134,19.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;9.134,18.0981,0;8.134,18.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;9.866,11.0981,0;10.866,11.0981,0;10.866,7.0981,0;9.866,7.0981,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;5,2.9641,0;5,3.9641,0;9.866,10.0981,0;10.866,10.0981,0;10.866,8.0981,0;9.866,8.0981,0;9.866,9.0981,0;10.866,9.0981,0;10,3.5981,0;9,3.5981,0;9,1.5981,0;10,1.5981,0;10,2.5981,0;10.75,-.8349,0;8.25,.0311,0;

Duplicates ChEBI186027

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186027.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186027.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186027.sdf

Formula	C₄₂H₇₁O₈P
MW	734.99
InChIKey	WGPJKQVKMKZAPU-XAIUAXLWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	121
Rotat_Bonds	39
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	11.37
logP	11.9
PSA	129.17
MR	215.806
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-466.10367
PM7_Total_Energy_ev	-8659.00502
PM7_Electronic_Energy_ev	-113894.38804
PM7_Dipole_Debye	1.91978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.382
PM7_LUMO_Energy_ev	-0.444
PM7_COSMO_Area_square_ang	689.34
PM7_COSMO_Volue_cubic_ang	1039.3
PM7_Electron_Affinity_ev	0.444
PM7_Ionization_Energy_ev	9.382
PM7_Energy_Gap_ev	8.938
PM7_Global_Hardness_ev	4.469
PM7_Global_Softness_ev	0.22376370552696354
PM7_Chemical_Potential_ev	-4.913
PM7_Electronigativity_ev	4.913
PM7_Back_Donation_Energy_ev	-1.11725
PM7_Electrophilicity_ev	2.7005559409263817
OPENEYE_Name	[(1~{R})-1-[[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxymethyl]-2-phosphonooxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCC/C=CC/C=CCCCC
InChI	1/C42H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(44)50-40(39-49-51(45,46)47)38-48-41(43)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,21-22,25,27,40H,3-9,14-15,20,23-24,26,28-39H2,1-2H3,(H2,45,46,47)/f/h45-46H
InChI_3D	1S/C42H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(44)50-40(39-49-51(45,46)47)38-48-41(43)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,21-22,25,27,40H,3-9,14-15,20,23-24,26,28-39H2,1-2H3,(H2,45,46,47)/b12-10-,13-11-,18-16-,19-17-,22-21-,27-25-/t40-/m1/s1
AuxInfo	1/1/N:16,15,28,27,35,29,30,23,21,11,9,7,5,20,18,8,3,12,1,17,2,4,19,24,6,32,10,37,22,39,31,38,36,33,34,25,26,40,41,42,13,14,43,44,45,46,47,48,50,49,51/E:(45,46,47)/F:16,15,28,27,35,29,30,23,21,11,9,7,5,20,18,8,3,12,1,17,2,4,19,24,6,32,10,37,22,39,31,38,36,33,34,25,26,40,41,42,13,14,43,44,46,47,45,48,50,49,51/E:(45,46)/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s15;s16;s23s27;s21;s22;s24;s25;s26;s28s30;s31s34;s32;s33;s37s38;;;s40s41;d13;d14;;;;s13s40;s14s42;s41;d45s46s47s50;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;s46;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;9.5,15.5981,0;9.5,13.5981,0;-3,-1.7321,0;2,3.4641,0;8.634,16.0981,0;10.366,13.0981,0;10.366,5.0981,0;8,3.4641,0;8.634,20.0981,0;-.5,-6.0622,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;9.5,14.5981,0;-2.5,-2.5981,0;3,3.4641,0;8.634,17.0981,0;10.366,12.0981,0;10.366,6.0981,0;7,3.4641,0;8.634,19.0981,0;-1,-5.1962,0;8.634,18.0981,0;-2,-3.4641,0;4,3.4641,0;10.366,11.0981,0;10.366,7.0981,0;6,3.4641,0;-1.5,-4.3301,0;5,3.4641,0;10.366,10.0981,0;10.366,8.0981,0;10.366,9.0981,0;9.5,3.5981,0;9.5,1.5981,0;9.5,2.5981,0;11.232,4.5981,0;8.5,4.3301,0;9.5,-1.4019,0;10.5,-.4019,0;8.5,-.4019,0;9.5,4.5981,0;8.5,2.5981,0;9.5,.5981,0;9.5,-.4019,0;.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;9.933,15.8481,0;9.067,13.3481,0;-3.5,-1.7321,0;1.75,3.8971,0;8.201,15.8481,0;10.799,13.3481,0;9.134,20.0981,0;8.134,20.0981,0;8.634,20.5981,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;9,14.5981,0;10,14.5981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;9.134,17.0981,0;8.134,17.0981,0;9.866,12.0981,0;10.866,12.0981,0;10.866,6.0981,0;9.866,6.0981,0;7,3.9641,0;7,2.9641,0;8.134,19.0981,0;9.134,19.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;9.134,18.0981,0;8.134,18.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;9.866,11.0981,0;10.866,11.0981,0;10.866,7.0981,0;9.866,7.0981,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;5,2.9641,0;5,3.9641,0;9.866,10.0981,0;10.866,10.0981,0;10.866,8.0981,0;9.866,8.0981,0;9.866,9.0981,0;10.866,9.0981,0;10,3.5981,0;9,3.5981,0;9,1.5981,0;10,1.5981,0;10,2.5981,0;10.75,-.8349,0;8.25,.0311,0;
Duplicates	ChEBI186027
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186027.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186027.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186027.sdf