CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185731 (100328)

Formula C₃₈H₆₃O₈P

MW 678.88

InChIKey PXAYRWQRVAJZIB-HCXDKFGHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 109

Rotat_Bonds 35

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 9.8

logP 10.3396

PSA 129.17

MR 196.578

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -441.06565

PM7_Total_Energy_ev -8059.17609

PM7_Electronic_Energy_ev -96977.66861

PM7_Dipole_Debye 2.75296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.292

PM7_LUMO_Energy_ev -0.459

PM7_COSMO_Area_square_ang 660.16

PM7_COSMO_Volue_cubic_ang 962.98

PM7_Electron_Affinity_ev 0.459

PM7_Ionization_Energy_ev 9.292

PM7_Energy_Gap_ev 8.833

PM7_Global_Hardness_ev 4.4165

PM7_Global_Softness_ev 0.22642363862787274

PM7_Chemical_Potential_ev -4.8755

PM7_Electronigativity_ev 4.8755

PM7_Back_Donation_Energy_ev -1.104125

PM7_Electrophilicity_ev 2.6911015793048794

OPENEYE_Name [(1~{R})-1-(phosphonooxymethyl)-2-tridecanoyloxy-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)CCCCCCCCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCCCCCCCCCC(=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/C38H63O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,27,29,36H,3-4,6,8-10,12,14-15,18,21,24-26,28,30-35H2,1-2H3,(H2,41,42,43)/f/h41-42H

InChI_3D 1S/C38H63O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,27,29,36H,3-4,6,8-10,12,14-15,18,21,24-26,28,30-35H2,1-2H3,(H2,41,42,43)/b7-5-,13-11-,17-16-,20-19-,23-22-,29-27-/t36-/m1/s1

AuxInfo 1/1/N:15,16,22,26,11,28,9,30,20,32,7,34,5,35,18,3,1,17,2,4,19,6,8,33,21,31,10,29,12,27,23,24,25,36,37,38,13,14,39,40,41,42,43,44,46,45,47/E:(41,42,43)/F:15,16,22,26,11,28,9,30,20,32,7,34,5,35,18,3,1,17,2,4,19,6,8,33,21,31,10,29,12,27,23,24,25,36,37,38,13,14,39,40,42,43,41,44,46,45,47/E:(41,42)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13;s14s23;s16;s24;s26;s27;s28;s29;s30;s31;s32;s33s34;;;s36s37;d13;d14;;;;s13s36;s14s38;s37;d41s42s43s46;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;s42;s43;/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;-5.5,-2.5981,0;4.5,4.3301,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;9.866,17.9641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;9.866,6.9641,0;6.5,4.3301,0;9.866,16.9641,0;9.866,7.9641,0;9.866,15.9641,0;9.866,8.9641,0;9.866,14.9641,0;9.866,9.9641,0;9.866,13.9641,0;9.866,10.9641,0;9.866,12.9641,0;9.866,11.9641,0;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;-6,-2.5981,0;4.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;10.366,17.9641,0;9.366,17.9641,0;9.866,18.4641,0;-.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;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;9.366,16.9641,0;10.366,16.9641,0;10.366,7.9641,0;9.366,7.9641,0;9.366,15.9641,0;10.366,15.9641,0;10.366,8.9641,0;9.366,8.9641,0;9.366,14.9641,0;10.366,14.9641,0;10.366,9.9641,0;9.366,9.9641,0;9.366,13.9641,0;10.366,13.9641,0;10.366,10.9641,0;9.366,10.9641,0;9.366,12.9641,0;10.366,12.9641,0;10.366,11.9641,0;9.366,11.9641,0;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 ChEBI185731

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185731.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185731.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185731.sdf

Formula	C₃₈H₆₃O₈P
MW	678.88
InChIKey	PXAYRWQRVAJZIB-HCXDKFGHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	109
Rotat_Bonds	35
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	9.8
logP	10.3396
PSA	129.17
MR	196.578
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-441.06565
PM7_Total_Energy_ev	-8059.17609
PM7_Electronic_Energy_ev	-96977.66861
PM7_Dipole_Debye	2.75296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.292
PM7_LUMO_Energy_ev	-0.459
PM7_COSMO_Area_square_ang	660.16
PM7_COSMO_Volue_cubic_ang	962.98
PM7_Electron_Affinity_ev	0.459
PM7_Ionization_Energy_ev	9.292
PM7_Energy_Gap_ev	8.833
PM7_Global_Hardness_ev	4.4165
PM7_Global_Softness_ev	0.22642363862787274
PM7_Chemical_Potential_ev	-4.8755
PM7_Electronigativity_ev	4.8755
PM7_Back_Donation_Energy_ev	-1.104125
PM7_Electrophilicity_ev	2.6911015793048794
OPENEYE_Name	[(1~{R})-1-(phosphonooxymethyl)-2-tridecanoyloxy-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)CCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCC(=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/C38H63O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,27,29,36H,3-4,6,8-10,12,14-15,18,21,24-26,28,30-35H2,1-2H3,(H2,41,42,43)/f/h41-42H
InChI_3D	1S/C38H63O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,27,29,36H,3-4,6,8-10,12,14-15,18,21,24-26,28,30-35H2,1-2H3,(H2,41,42,43)/b7-5-,13-11-,17-16-,20-19-,23-22-,29-27-/t36-/m1/s1
AuxInfo	1/1/N:15,16,22,26,11,28,9,30,20,32,7,34,5,35,18,3,1,17,2,4,19,6,8,33,21,31,10,29,12,27,23,24,25,36,37,38,13,14,39,40,41,42,43,44,46,45,47/E:(41,42,43)/F:15,16,22,26,11,28,9,30,20,32,7,34,5,35,18,3,1,17,2,4,19,6,8,33,21,31,10,29,12,27,23,24,25,36,37,38,13,14,39,40,42,43,41,44,46,45,47/E:(41,42)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13;s14s23;s16;s24;s26;s27;s28;s29;s30;s31;s32;s33s34;;;s36s37;d13;d14;;;;s13s36;s14s38;s37;d41s42s43s46;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;s42;s43;/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;-5.5,-2.5981,0;4.5,4.3301,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;9.866,17.9641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;9.866,6.9641,0;6.5,4.3301,0;9.866,16.9641,0;9.866,7.9641,0;9.866,15.9641,0;9.866,8.9641,0;9.866,14.9641,0;9.866,9.9641,0;9.866,13.9641,0;9.866,10.9641,0;9.866,12.9641,0;9.866,11.9641,0;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;-6,-2.5981,0;4.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;10.366,17.9641,0;9.366,17.9641,0;9.866,18.4641,0;-.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;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;9.366,16.9641,0;10.366,16.9641,0;10.366,7.9641,0;9.366,7.9641,0;9.366,15.9641,0;10.366,15.9641,0;10.366,8.9641,0;9.366,8.9641,0;9.366,14.9641,0;10.366,14.9641,0;10.366,9.9641,0;9.366,9.9641,0;9.366,13.9641,0;10.366,13.9641,0;10.366,10.9641,0;9.366,10.9641,0;9.366,12.9641,0;10.366,12.9641,0;10.366,11.9641,0;9.366,11.9641,0;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	ChEBI185731
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185731.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185731.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185731.sdf