CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187567_s0 (101981)

Formula C₄₄H₈₁O₉P

MW 785.09

InChIKey LEVMYIQXSPKFRM-GVPZZKQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 135

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 134

Rotat_Bonds 45

Unbranched_Chain 20

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 12.37

logP 11.8088

PSA 141.56

MR 228.415

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -535.41303

PM7_Total_Energy_ev -9335.17541

PM7_Electronic_Energy_ev -113966.57525

PM7_Dipole_Debye 6.10909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.486

PM7_LUMO_Energy_ev -0.088

PM7_COSMO_Area_square_ang 823.2

PM7_COSMO_Volue_cubic_ang 1081.23

PM7_Electron_Affinity_ev 0.088

PM7_Ionization_Energy_ev 9.486

PM7_Energy_Gap_ev 9.398

PM7_Global_Hardness_ev 4.699

PM7_Global_Softness_ev 0.21281123643328367

PM7_Chemical_Potential_ev -4.787

PM7_Electronigativity_ev 4.787

PM7_Back_Donation_Energy_ev -1.17475

PM7_Electrophilicity_ev 2.4383240051074697

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-octadecoxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate

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

Canonical_SMILES CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O

InChI 1/C44H81O9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-44(47)53-43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,42-43,45-46H,3-10,12,14-16,18,20-21,23,25-27,29,31-41H2,1-2H3,(H,48,49)/f/h48H

InChI_3D 1S/C44H81O9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-44(47)53-43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,42-43,45-46H,3-10,12,14-16,18,20-21,23,25-27,29,31-41H2,1-2H3,(H,48,49)/b13-11-,19-17-,24-22-,30-28-/t42-,43+/m0/s1

AuxInfo 1/1/N:10,11,18,19,22,23,21,24,16,25,8,26,6,27,14,28,4,29,2,30,12,1,31,3,32,13,33,5,34,7,35,15,36,20,37,17,38,39,41,40,42,43,44,9,47,48,45,46,49,51,52,53,50,54/E:(48,49)/F:10,11,18,19,22,23,21,24,16,25,8,26,6,27,14,28,4,29,2,30,12,1,31,3,32,13,33,5,34,7,35,15,36,20,37,17,38,39,41,40,42,43,44,9,47,48,45,49,46,51,52,53,50,54/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s15s17;s16;s18s21;s19;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;;;;;s39s41;s40s42;d9;;s39;s43;;s9s44;s38s40;s41;s42;d46s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;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;s44;s47;s48;s49;/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;-7,-1.7321,0;7,3.4641,0;-8.5,-20.866,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-6,-1.7321,0;6,3.4641,0;-8.5,-19.866,0;-5,-1.7321,0;4,3.4641,0;5,3.4641,0;-8.5,-18.866,0;-8.5,-17.866,0;-8.5,-16.866,0;-8.5,-15.866,0;-8.5,-14.866,0;-8.5,-13.866,0;-8.5,-12.866,0;-8.5,-11.866,0;-8.5,-10.866,0;-8.5,-9.866,0;-8.5,-8.866,0;-8.5,-7.866,0;-8.5,-6.866,0;-8.5,-5.866,0;-8.5,-4.866,0;-8.5,-3.866,0;-4.5,2.134,0;-8.5,-1.866,0;-6.5,2.134,0;-8.5,.134,0;-5.5,2.134,0;-8.5,-.866,0;-7.5,-2.5981,0;-8.5,3.134,0;-3.5,2.134,0;-5.5,3.134,0;-9.5,2.134,0;-7.5,-.866,0;-8.5,-2.866,0;-7.5,2.134,0;-8.5,1.134,0;-8.5,2.134,0;.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;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-8,-20.866,0;-9,-20.866,0;-8.5,-21.366,0;-.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;-6,-2.2321,0;-6,-1.2321,0;6,3.9641,0;6,2.9641,0;-9,-19.866,0;-8,-19.866,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;-9,-18.866,0;-8,-18.866,0;-8,-17.866,0;-9,-17.866,0;-8,-16.866,0;-9,-16.866,0;-8,-15.866,0;-9,-15.866,0;-8,-14.866,0;-9,-14.866,0;-8,-13.866,0;-9,-13.866,0;-8,-12.866,0;-9,-12.866,0;-8,-11.866,0;-9,-11.866,0;-8,-10.866,0;-9,-10.866,0;-8,-9.866,0;-9,-9.866,0;-8,-8.866,0;-9,-8.866,0;-8,-7.866,0;-9,-7.866,0;-8,-6.866,0;-9,-6.866,0;-8,-5.866,0;-9,-5.866,0;-8,-4.866,0;-9,-4.866,0;-8,-3.866,0;-9,-3.866,0;-4.5,1.634,0;-4.5,2.634,0;-9,-1.866,0;-8,-1.866,0;-6.5,2.634,0;-6.5,1.634,0;-8,.134,0;-9,.134,0;-5.5,1.634,0;-9,-.866,0;-3.25,1.701,0;-5.067,3.384,0;-9.75,2.567,0;

Duplicates ChEBI187567_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187567_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187567_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187567_s0.sdf

Formula	C₄₄H₈₁O₉P
MW	785.09
InChIKey	LEVMYIQXSPKFRM-GVPZZKQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	135
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	134
Rotat_Bonds	45
Unbranched_Chain	20
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	12.37
logP	11.8088
PSA	141.56
MR	228.415
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-535.41303
PM7_Total_Energy_ev	-9335.17541
PM7_Electronic_Energy_ev	-113966.57525
PM7_Dipole_Debye	6.10909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.486
PM7_LUMO_Energy_ev	-0.088
PM7_COSMO_Area_square_ang	823.2
PM7_COSMO_Volue_cubic_ang	1081.23
PM7_Electron_Affinity_ev	0.088
PM7_Ionization_Energy_ev	9.486
PM7_Energy_Gap_ev	9.398
PM7_Global_Hardness_ev	4.699
PM7_Global_Softness_ev	0.21281123643328367
PM7_Chemical_Potential_ev	-4.787
PM7_Electronigativity_ev	4.787
PM7_Back_Donation_Energy_ev	-1.17475
PM7_Electrophilicity_ev	2.4383240051074697
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-octadecoxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILES	C(=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)CC=CCC=CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C44H81O9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-44(47)53-43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,42-43,45-46H,3-10,12,14-16,18,20-21,23,25-27,29,31-41H2,1-2H3,(H,48,49)/f/h48H
InChI_3D	1S/C44H81O9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-44(47)53-43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,42-43,45-46H,3-10,12,14-16,18,20-21,23,25-27,29,31-41H2,1-2H3,(H,48,49)/b13-11-,19-17-,24-22-,30-28-/t42-,43+/m0/s1
AuxInfo	1/1/N:10,11,18,19,22,23,21,24,16,25,8,26,6,27,14,28,4,29,2,30,12,1,31,3,32,13,33,5,34,7,35,15,36,20,37,17,38,39,41,40,42,43,44,9,47,48,45,46,49,51,52,53,50,54/E:(48,49)/F:10,11,18,19,22,23,21,24,16,25,8,26,6,27,14,28,4,29,2,30,12,1,31,3,32,13,33,5,34,7,35,15,36,20,37,17,38,39,41,40,42,43,44,9,47,48,45,49,46,51,52,53,50,54/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s15s17;s16;s18s21;s19;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;;;;;s39s41;s40s42;d9;;s39;s43;;s9s44;s38s40;s41;s42;d46s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;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;s44;s47;s48;s49;/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;-7,-1.7321,0;7,3.4641,0;-8.5,-20.866,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-6,-1.7321,0;6,3.4641,0;-8.5,-19.866,0;-5,-1.7321,0;4,3.4641,0;5,3.4641,0;-8.5,-18.866,0;-8.5,-17.866,0;-8.5,-16.866,0;-8.5,-15.866,0;-8.5,-14.866,0;-8.5,-13.866,0;-8.5,-12.866,0;-8.5,-11.866,0;-8.5,-10.866,0;-8.5,-9.866,0;-8.5,-8.866,0;-8.5,-7.866,0;-8.5,-6.866,0;-8.5,-5.866,0;-8.5,-4.866,0;-8.5,-3.866,0;-4.5,2.134,0;-8.5,-1.866,0;-6.5,2.134,0;-8.5,.134,0;-5.5,2.134,0;-8.5,-.866,0;-7.5,-2.5981,0;-8.5,3.134,0;-3.5,2.134,0;-5.5,3.134,0;-9.5,2.134,0;-7.5,-.866,0;-8.5,-2.866,0;-7.5,2.134,0;-8.5,1.134,0;-8.5,2.134,0;.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;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-8,-20.866,0;-9,-20.866,0;-8.5,-21.366,0;-.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;-6,-2.2321,0;-6,-1.2321,0;6,3.9641,0;6,2.9641,0;-9,-19.866,0;-8,-19.866,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;-9,-18.866,0;-8,-18.866,0;-8,-17.866,0;-9,-17.866,0;-8,-16.866,0;-9,-16.866,0;-8,-15.866,0;-9,-15.866,0;-8,-14.866,0;-9,-14.866,0;-8,-13.866,0;-9,-13.866,0;-8,-12.866,0;-9,-12.866,0;-8,-11.866,0;-9,-11.866,0;-8,-10.866,0;-9,-10.866,0;-8,-9.866,0;-9,-9.866,0;-8,-8.866,0;-9,-8.866,0;-8,-7.866,0;-9,-7.866,0;-8,-6.866,0;-9,-6.866,0;-8,-5.866,0;-9,-5.866,0;-8,-4.866,0;-9,-4.866,0;-8,-3.866,0;-9,-3.866,0;-4.5,1.634,0;-4.5,2.634,0;-9,-1.866,0;-8,-1.866,0;-6.5,2.634,0;-6.5,1.634,0;-8,.134,0;-9,.134,0;-5.5,1.634,0;-9,-.866,0;-3.25,1.701,0;-5.067,3.384,0;-9.75,2.567,0;
Duplicates	ChEBI187567_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187567_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187567_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187567_s0.sdf