CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187564_s0 (101979)

Formula C₂₆H₄₅O₉P

MW 532.61

InChIKey GXPOZJZFGYCEMT-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 80

Rotat_Bonds 28

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.32

logP 4.523

PSA 152.56

MR 141.966

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -459.61386

PM7_Total_Energy_ev -6636.7028

PM7_Electronic_Energy_ev -67804.40517

PM7_Dipole_Debye 2.21754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.614

PM7_LUMO_Energy_ev -0.546

PM7_COSMO_Area_square_ang 491.21

PM7_COSMO_Volue_cubic_ang 707.79

PM7_Electron_Affinity_ev 0.546

PM7_Ionization_Energy_ev 9.614

PM7_Energy_Gap_ev 9.068

PM7_Global_Hardness_ev 4.534

PM7_Global_Softness_ev 0.22055580061755625

PM7_Chemical_Potential_ev -5.08

PM7_Electronigativity_ev 5.08

PM7_Back_Donation_Energy_ev -1.1335

PM7_Electrophilicity_ev 2.845875606528452

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate

SMILES C(=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O)CC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@H](CO)O)O)O

InChI 1/C26H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(30)33-21-25(29)23-35-36(31,32)34-22-24(28)20-27/h6-7,9-10,12-13,15-16,24-25,27-29H,2-5,8,11,14,17-23H2,1H3,(H,31,32)/f/h31H

InChI_3D 1S/C26H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(30)33-21-25(29)23-35-36(31,32)34-22-24(28)20-27/h6-7,9-10,12-13,15-16,24-25,27-29H,2-5,8,11,14,17-23H2,1H3,(H,31,32)/b7-6-,10-9-,13-12-,16-15-/t24-,25+/m0/s1

AuxInfo 1/1/N:10,17,20,19,15,8,6,13,4,2,11,1,3,12,5,7,14,18,16,21,22,23,24,25,26,9,29,30,31,27,28,32,33,34,35,36/E:(31,32)/F:10,17,20,19,15,8,6,13,4,2,11,1,3,12,5,7,14,18,16,21,22,23,24,25,26,9,29,30,31,27,32,28,33,34,35,36/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s14s16;s15;s17s19;;;;;s21s23;s22s24;d9;;s21;s25;s26;;s9s22;s23;s24;d28s32s34s35;s1;s2;s3;s4;s5;s6;s7;s8;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;s26;s29;s30;s31;s32;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;2,-6.9282,0;7,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;1.5,-6.0622,0;6,3.4641,0;1,-5.1962,0;4,3.4641,0;5,3.4641,0;8.9641,-9.2583,0;3.5,-7.7942,0;7.232,-10.2583,0;4.5,-9.5263,0;8.0981,-9.7583,0;4,-8.6603,0;1.5,-7.7942,0;6,-12.1244,0;9.8301,-8.7583,0;8.5981,-10.6244,0;4.866,-8.1603,0;4.634,-11.7583,0;3,-6.9282,0;6.366,-10.7583,0;5,-10.3923,0;5.5,-11.2583,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;-.5,-3.4641,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;3,2.9641,0;3,3.9641,0;1.067,-6.3122,0;1.933,-5.8122,0;6,3.9641,0;6,2.9641,0;1.433,-4.9462,0;.567,-5.4462,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;8.7141,-8.8253,0;9.2141,-9.6913,0;3.067,-8.0442,0;3.933,-7.5442,0;7.482,-10.6913,0;6.982,-9.8253,0;4.933,-9.2763,0;4.067,-9.7763,0;7.8481,-9.3253,0;3.567,-8.9103,0;9.8301,-8.2583,0;9.0981,-10.6244,0;4.866,-7.6603,0;4.634,-12.2583,0;

Duplicates ChEBI187564_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187564_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187564_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187564_s0.sdf

Formula	C₂₆H₄₅O₉P
MW	532.61
InChIKey	GXPOZJZFGYCEMT-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	80
Rotat_Bonds	28
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.32
logP	4.523
PSA	152.56
MR	141.966
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-459.61386
PM7_Total_Energy_ev	-6636.7028
PM7_Electronic_Energy_ev	-67804.40517
PM7_Dipole_Debye	2.21754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.614
PM7_LUMO_Energy_ev	-0.546
PM7_COSMO_Area_square_ang	491.21
PM7_COSMO_Volue_cubic_ang	707.79
PM7_Electron_Affinity_ev	0.546
PM7_Ionization_Energy_ev	9.614
PM7_Energy_Gap_ev	9.068
PM7_Global_Hardness_ev	4.534
PM7_Global_Softness_ev	0.22055580061755625
PM7_Chemical_Potential_ev	-5.08
PM7_Electronigativity_ev	5.08
PM7_Back_Donation_Energy_ev	-1.1335
PM7_Electrophilicity_ev	2.845875606528452
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILES	C(=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@H](CO)O)O)O
InChI	1/C26H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(30)33-21-25(29)23-35-36(31,32)34-22-24(28)20-27/h6-7,9-10,12-13,15-16,24-25,27-29H,2-5,8,11,14,17-23H2,1H3,(H,31,32)/f/h31H
InChI_3D	1S/C26H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(30)33-21-25(29)23-35-36(31,32)34-22-24(28)20-27/h6-7,9-10,12-13,15-16,24-25,27-29H,2-5,8,11,14,17-23H2,1H3,(H,31,32)/b7-6-,10-9-,13-12-,16-15-/t24-,25+/m0/s1
AuxInfo	1/1/N:10,17,20,19,15,8,6,13,4,2,11,1,3,12,5,7,14,18,16,21,22,23,24,25,26,9,29,30,31,27,28,32,33,34,35,36/E:(31,32)/F:10,17,20,19,15,8,6,13,4,2,11,1,3,12,5,7,14,18,16,21,22,23,24,25,26,9,29,30,31,27,32,28,33,34,35,36/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s14s16;s15;s17s19;;;;;s21s23;s22s24;d9;;s21;s25;s26;;s9s22;s23;s24;d28s32s34s35;s1;s2;s3;s4;s5;s6;s7;s8;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;s26;s29;s30;s31;s32;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;2,-6.9282,0;7,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;1.5,-6.0622,0;6,3.4641,0;1,-5.1962,0;4,3.4641,0;5,3.4641,0;8.9641,-9.2583,0;3.5,-7.7942,0;7.232,-10.2583,0;4.5,-9.5263,0;8.0981,-9.7583,0;4,-8.6603,0;1.5,-7.7942,0;6,-12.1244,0;9.8301,-8.7583,0;8.5981,-10.6244,0;4.866,-8.1603,0;4.634,-11.7583,0;3,-6.9282,0;6.366,-10.7583,0;5,-10.3923,0;5.5,-11.2583,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;-.5,-3.4641,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;3,2.9641,0;3,3.9641,0;1.067,-6.3122,0;1.933,-5.8122,0;6,3.9641,0;6,2.9641,0;1.433,-4.9462,0;.567,-5.4462,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;8.7141,-8.8253,0;9.2141,-9.6913,0;3.067,-8.0442,0;3.933,-7.5442,0;7.482,-10.6913,0;6.982,-9.8253,0;4.933,-9.2763,0;4.067,-9.7763,0;7.8481,-9.3253,0;3.567,-8.9103,0;9.8301,-8.2583,0;9.0981,-10.6244,0;4.866,-7.6603,0;4.634,-12.2583,0;
Duplicates	ChEBI187564_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187564_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187564_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187564_s0.sdf