CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188271_p0 (102621)

Formula C₄₂H₆₇O₈P

MW 730.96

InChIKey QRMFTHHOABKWOT-XAIUAXLWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 117

Rotat_Bonds 37

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 10.06

logP 11.452

PSA 129.17

MR 214.858

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -410.3806

PM7_Total_Energy_ev -8603.40174

PM7_Electronic_Energy_ev -107591.92629

PM7_Dipole_Debye 3.82607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.351

PM7_LUMO_Energy_ev -0.41

PM7_COSMO_Area_square_ang 720.27

PM7_COSMO_Volue_cubic_ang 1039.05

PM7_Electron_Affinity_ev 0.41

PM7_Ionization_Energy_ev 9.351

PM7_Energy_Gap_ev 8.941

PM7_Global_Hardness_ev 4.4705

PM7_Global_Softness_ev 0.2236886254333967

PM7_Chemical_Potential_ev -4.8805

PM7_Electronigativity_ev 4.8805

PM7_Back_Donation_Energy_ev -1.117625

PM7_Electrophilicity_ev 2.664051028967677

OPENEYE_Name [(1~{R})-1-[[(9~{Z},12~{Z})-heptadeca-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=CCCCC)COP(=O)(O)O

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

InChI 1/C42H67O8P/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/h5,7,10-13,16-19,21-22,25,27,31,33,40H,3-4,6,8-9,14-15,20,23-24,26,28-30,32,34-39H2,1-2H3,(H2,45,46,47)/f/h45-46H

InChI_3D 1S/C42H67O8P/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/h5,7,10-13,16-19,21-22,25,27,31,33,40H,3-4,6,8-9,14-15,20,23-24,26,28-30,32,34-39H2,1-2H3,(H2,45,46,47)/b7-5-,12-10-,13-11-,18-16-,19-17-,22-21-,27-25-,33-31-/t40-/m1/s1

AuxInfo 1/1/N:19,20,27,33,13,34,9,29,24,15,7,11,5,26,22,12,3,16,1,21,2,4,23,30,6,35,8,37,25,39,10,38,14,36,28,31,32,40,41,42,17,18,43,44,45,46,47,48,50,49,51/E:(45,46,47)/F:19,20,27,33,13,34,9,29,24,15,7,11,5,26,22,12,3,16,1,21,2,4,23,30,6,35,8,37,25,39,10,38,14,36,28,31,32,40,41,42,17,18,43,44,46,47,45,48,50,49,51/E:(45,46)/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;w9;w10;w11;w12;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s12;s13s19;s14;s15;s16;s17;s18s28;s20;s29s33;s30;s31;s35;s36;s37s38;;;s40s41;d17;d18;;;;s17s40;s18s42;s41;d45s46s47s50;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;s46;s47;/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;8.134,20.9641,0;-.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;8.134,19.9641,0;8.134,18.9641,0;9.866,11.9641,0;9.866,7.9641,0;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;8.634,20.9641,0;7.634,20.9641,0;8.134,21.4641,0;-.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;7.634,19.9641,0;8.634,19.9641,0;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;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 ChEBI188271_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188271_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188271_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188271_p0.sdf

Formula	C₄₂H₆₇O₈P
MW	730.96
InChIKey	QRMFTHHOABKWOT-XAIUAXLWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	117
Rotat_Bonds	37
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	10.06
logP	11.452
PSA	129.17
MR	214.858
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-410.3806
PM7_Total_Energy_ev	-8603.40174
PM7_Electronic_Energy_ev	-107591.92629
PM7_Dipole_Debye	3.82607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.351
PM7_LUMO_Energy_ev	-0.41
PM7_COSMO_Area_square_ang	720.27
PM7_COSMO_Volue_cubic_ang	1039.05
PM7_Electron_Affinity_ev	0.41
PM7_Ionization_Energy_ev	9.351
PM7_Energy_Gap_ev	8.941
PM7_Global_Hardness_ev	4.4705
PM7_Global_Softness_ev	0.2236886254333967
PM7_Chemical_Potential_ev	-4.8805
PM7_Electronigativity_ev	4.8805
PM7_Back_Donation_Energy_ev	-1.117625
PM7_Electrophilicity_ev	2.664051028967677
OPENEYE_Name	[(1~{R})-1-[[(9~{Z},12~{Z})-heptadeca-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=CCCCC)COP(=O)(O)O
Canonical_SMILES	CCCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)COP(=O)(O)O
InChI	1/C42H67O8P/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/h5,7,10-13,16-19,21-22,25,27,31,33,40H,3-4,6,8-9,14-15,20,23-24,26,28-30,32,34-39H2,1-2H3,(H2,45,46,47)/f/h45-46H
InChI_3D	1S/C42H67O8P/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/h5,7,10-13,16-19,21-22,25,27,31,33,40H,3-4,6,8-9,14-15,20,23-24,26,28-30,32,34-39H2,1-2H3,(H2,45,46,47)/b7-5-,12-10-,13-11-,18-16-,19-17-,22-21-,27-25-,33-31-/t40-/m1/s1
AuxInfo	1/1/N:19,20,27,33,13,34,9,29,24,15,7,11,5,26,22,12,3,16,1,21,2,4,23,30,6,35,8,37,25,39,10,38,14,36,28,31,32,40,41,42,17,18,43,44,45,46,47,48,50,49,51/E:(45,46,47)/F:19,20,27,33,13,34,9,29,24,15,7,11,5,26,22,12,3,16,1,21,2,4,23,30,6,35,8,37,25,39,10,38,14,36,28,31,32,40,41,42,17,18,43,44,46,47,45,48,50,49,51/E:(45,46)/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;w9;w10;w11;w12;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s12;s13s19;s14;s15;s16;s17;s18s28;s20;s29s33;s30;s31;s35;s36;s37s38;;;s40s41;d17;d18;;;;s17s40;s18s42;s41;d45s46s47s50;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;s46;s47;/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;8.134,20.9641,0;-.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;8.134,19.9641,0;8.134,18.9641,0;9.866,11.9641,0;9.866,7.9641,0;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;8.634,20.9641,0;7.634,20.9641,0;8.134,21.4641,0;-.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;7.634,19.9641,0;8.634,19.9641,0;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;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	ChEBI188271_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188271_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188271_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188271_p0.sdf