CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186505 (101027)

Formula C₄₄H₈₁O₈P

MW 769.09

InChIKey XZVPNSBCQQBZLB-WFSYQJDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 134

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 133

Rotat_Bonds 44

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 14.32

logP 13.3522

PSA 129.17

MR 226.842

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -549.13177

PM7_Total_Energy_ev -9042.17505

PM7_Electronic_Energy_ev -120347.99687

PM7_Dipole_Debye 4.50457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.599

PM7_LUMO_Energy_ev -0.474

PM7_COSMO_Area_square_ang 763.92

PM7_COSMO_Volue_cubic_ang 1131.61

PM7_Electron_Affinity_ev 0.474

PM7_Ionization_Energy_ev 9.599

PM7_Energy_Gap_ev 9.125

PM7_Global_Hardness_ev 4.5625

PM7_Global_Softness_ev 0.2191780821917808

PM7_Chemical_Potential_ev -5.0365

PM7_Electronigativity_ev 5.0365

PM7_Back_Donation_Energy_ev -1.140625

PM7_Electrophilicity_ev 2.77987202739726

OPENEYE_Name [(1~{R})-1-[[(~{Z})-nonadec-9-enoyl]oxymethyl]-2-phosphonooxy-ethyl] (13~{Z},16~{Z})-docosa-13,16-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)COP(=O)(O)O

InChI 1/C44H81O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(46)52-42(41-51-53(47,48)49)40-50-43(45)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,24,42H,3-10,12,14-16,18,21-23,25-41H2,1-2H3,(H2,47,48,49)/f/h47-48H

InChI_3D 1S/C44H81O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(46)52-42(41-51-53(47,48)49)40-50-43(45)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,24,42H,3-10,12,14-16,18,21-23,25-41H2,1-2H3,(H2,47,48,49)/b13-11-,19-17-,24-20-/t42-/m1/s1

AuxInfo 1/1/N:9,10,18,19,26,27,20,33,12,38,3,36,1,30,11,23,2,15,4,6,13,21,28,5,34,14,39,22,41,29,40,35,37,31,32,24,25,16,17,42,43,44,7,8,45,46,47,48,49,50,52,51,53/E:(47,48,49)/F:9,10,18,19,26,27,20,33,12,38,3,36,1,30,11,23,2,15,4,6,13,21,28,5,34,14,39,22,41,29,40,35,37,31,32,24,25,16,17,42,43,44,7,8,45,46,48,49,47,50,52,51,53/E:(47,48)/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18s20;s19;s21;s22;s23;s24;s25;s27;s28;s29s31;s30;s32;s33s36;s34;s37;s39s40;;;s42s43;d7;d8;;;;s7s42;s8s44;s43;d47s48s49s52;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;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;s42;s43;s43;s44;s48;s49;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;13.866,12.2321,0;13,12.7321,0;13.866,4.2321,0;11.5,2.5981,0;2,-5.1962,0;13,21.7321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;13.866,11.2321,0;13,13.7321,0;13.866,5.2321,0;10.5,2.5981,0;1.5,-4.3301,0;13,20.7321,0;.5,-2.5981,0;1.5,2.5981,0;13.866,10.2321,0;13,14.7321,0;13.866,6.2321,0;9.5,2.5981,0;1,-3.4641,0;13,19.7321,0;2.5,2.5981,0;13.866,9.2321,0;13,15.7321,0;13.866,7.2321,0;8.5,2.5981,0;13,18.7321,0;3.5,2.5981,0;13.866,8.2321,0;13,16.7321,0;7.5,2.5981,0;13,17.7321,0;4.5,2.5981,0;6.5,2.5981,0;5.5,2.5981,0;13,2.7321,0;13,.7321,0;13,1.7321,0;14.732,3.7321,0;12,3.4641,0;13,-2.2679,0;14,-1.2679,0;12,-1.2679,0;13,3.7321,0;12,1.7321,0;13,-.2679,0;13,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;14.299,12.4821,0;12.567,12.4821,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;13.5,21.7321,0;12.5,21.7321,0;13,22.2321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;13.366,11.2321,0;14.366,11.2321,0;13.5,13.7321,0;12.5,13.7321,0;14.366,5.2321,0;13.366,5.2321,0;10.5,3.0981,0;10.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;12.5,20.7321,0;13.5,20.7321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;13.366,10.2321,0;14.366,10.2321,0;13.5,14.7321,0;12.5,14.7321,0;14.366,6.2321,0;13.366,6.2321,0;9.5,3.0981,0;9.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;12.5,19.7321,0;13.5,19.7321,0;2.5,2.0981,0;2.5,3.0981,0;13.366,9.2321,0;14.366,9.2321,0;13.5,15.7321,0;12.5,15.7321,0;14.366,7.2321,0;13.366,7.2321,0;8.5,3.0981,0;8.5,2.0981,0;12.5,18.7321,0;13.5,18.7321,0;3.5,2.0981,0;3.5,3.0981,0;13.366,8.2321,0;14.366,8.2321,0;13.5,16.7321,0;12.5,16.7321,0;7.5,3.0981,0;7.5,2.0981,0;12.5,17.7321,0;13.5,17.7321,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;5.5,2.0981,0;5.5,3.0981,0;13.5,2.7321,0;12.5,2.7321,0;12.5,.7321,0;13.5,.7321,0;13.5,1.7321,0;14.25,-1.701,0;11.75,-.8349,0;

Duplicates ChEBI186505

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186505.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186505.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186505.sdf

Formula	C₄₄H₈₁O₈P
MW	769.09
InChIKey	XZVPNSBCQQBZLB-WFSYQJDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	134
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	133
Rotat_Bonds	44
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	14.32
logP	13.3522
PSA	129.17
MR	226.842
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-549.13177
PM7_Total_Energy_ev	-9042.17505
PM7_Electronic_Energy_ev	-120347.99687
PM7_Dipole_Debye	4.50457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.599
PM7_LUMO_Energy_ev	-0.474
PM7_COSMO_Area_square_ang	763.92
PM7_COSMO_Volue_cubic_ang	1131.61
PM7_Electron_Affinity_ev	0.474
PM7_Ionization_Energy_ev	9.599
PM7_Energy_Gap_ev	9.125
PM7_Global_Hardness_ev	4.5625
PM7_Global_Softness_ev	0.2191780821917808
PM7_Chemical_Potential_ev	-5.0365
PM7_Electronigativity_ev	5.0365
PM7_Back_Donation_Energy_ev	-1.140625
PM7_Electrophilicity_ev	2.77987202739726
OPENEYE_Name	[(1~{R})-1-[[(~{Z})-nonadec-9-enoyl]oxymethyl]-2-phosphonooxy-ethyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)COP(=O)(O)O
InChI	1/C44H81O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(46)52-42(41-51-53(47,48)49)40-50-43(45)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,24,42H,3-10,12,14-16,18,21-23,25-41H2,1-2H3,(H2,47,48,49)/f/h47-48H
InChI_3D	1S/C44H81O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(46)52-42(41-51-53(47,48)49)40-50-43(45)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,24,42H,3-10,12,14-16,18,21-23,25-41H2,1-2H3,(H2,47,48,49)/b13-11-,19-17-,24-20-/t42-/m1/s1
AuxInfo	1/1/N:9,10,18,19,26,27,20,33,12,38,3,36,1,30,11,23,2,15,4,6,13,21,28,5,34,14,39,22,41,29,40,35,37,31,32,24,25,16,17,42,43,44,7,8,45,46,47,48,49,50,52,51,53/E:(47,48,49)/F:9,10,18,19,26,27,20,33,12,38,3,36,1,30,11,23,2,15,4,6,13,21,28,5,34,14,39,22,41,29,40,35,37,31,32,24,25,16,17,42,43,44,7,8,45,46,48,49,47,50,52,51,53/E:(47,48)/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18s20;s19;s21;s22;s23;s24;s25;s27;s28;s29s31;s30;s32;s33s36;s34;s37;s39s40;;;s42s43;d7;d8;;;;s7s42;s8s44;s43;d47s48s49s52;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;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;s42;s43;s43;s44;s48;s49;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;13.866,12.2321,0;13,12.7321,0;13.866,4.2321,0;11.5,2.5981,0;2,-5.1962,0;13,21.7321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;13.866,11.2321,0;13,13.7321,0;13.866,5.2321,0;10.5,2.5981,0;1.5,-4.3301,0;13,20.7321,0;.5,-2.5981,0;1.5,2.5981,0;13.866,10.2321,0;13,14.7321,0;13.866,6.2321,0;9.5,2.5981,0;1,-3.4641,0;13,19.7321,0;2.5,2.5981,0;13.866,9.2321,0;13,15.7321,0;13.866,7.2321,0;8.5,2.5981,0;13,18.7321,0;3.5,2.5981,0;13.866,8.2321,0;13,16.7321,0;7.5,2.5981,0;13,17.7321,0;4.5,2.5981,0;6.5,2.5981,0;5.5,2.5981,0;13,2.7321,0;13,.7321,0;13,1.7321,0;14.732,3.7321,0;12,3.4641,0;13,-2.2679,0;14,-1.2679,0;12,-1.2679,0;13,3.7321,0;12,1.7321,0;13,-.2679,0;13,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;14.299,12.4821,0;12.567,12.4821,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;13.5,21.7321,0;12.5,21.7321,0;13,22.2321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;13.366,11.2321,0;14.366,11.2321,0;13.5,13.7321,0;12.5,13.7321,0;14.366,5.2321,0;13.366,5.2321,0;10.5,3.0981,0;10.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;12.5,20.7321,0;13.5,20.7321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;13.366,10.2321,0;14.366,10.2321,0;13.5,14.7321,0;12.5,14.7321,0;14.366,6.2321,0;13.366,6.2321,0;9.5,3.0981,0;9.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;12.5,19.7321,0;13.5,19.7321,0;2.5,2.0981,0;2.5,3.0981,0;13.366,9.2321,0;14.366,9.2321,0;13.5,15.7321,0;12.5,15.7321,0;14.366,7.2321,0;13.366,7.2321,0;8.5,3.0981,0;8.5,2.0981,0;12.5,18.7321,0;13.5,18.7321,0;3.5,2.0981,0;3.5,3.0981,0;13.366,8.2321,0;14.366,8.2321,0;13.5,16.7321,0;12.5,16.7321,0;7.5,3.0981,0;7.5,2.0981,0;12.5,17.7321,0;13.5,17.7321,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;5.5,2.0981,0;5.5,3.0981,0;13.5,2.7321,0;12.5,2.7321,0;12.5,.7321,0;13.5,.7321,0;13.5,1.7321,0;14.25,-1.701,0;11.75,-.8349,0;
Duplicates	ChEBI186505
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186505.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186505.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186505.sdf