CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186281_s0 (100826)

Formula C₄₄H₇₇O₉P

MW 781.06

InChIKey WOIRZYODRIWXSE-GVPZZKQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 131

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 130

Rotat_Bonds 43

Unbranched_Chain 21

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 11.06

logP 11.3608

PSA 141.56

MR 227.467

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -489.52066

PM7_Total_Energy_ev -9279.8197

PM7_Electronic_Energy_ev -117575.29497

PM7_Dipole_Debye 5.04363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.558

PM7_LUMO_Energy_ev -0.471

PM7_COSMO_Area_square_ang 790.18

PM7_COSMO_Volue_cubic_ang 1106.85

PM7_Electron_Affinity_ev 0.471

PM7_Ionization_Energy_ev 9.558

PM7_Energy_Gap_ev 9.087

PM7_Global_Hardness_ev 4.5435

PM7_Global_Softness_ev 0.22009464069549906

PM7_Chemical_Potential_ev -5.0145

PM7_Electronigativity_ev 5.0145

PM7_Back_Donation_Energy_ev -1.135875

PM7_Electrophilicity_ev 2.767163007593265

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecoxy-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(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O

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

InChI 1/C44H77O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-44(47)53-43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,42-43,45-46H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-41H2,1-2H3,(H,48,49)/f/h48H

InChI_3D 1S/C44H77O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-44(47)53-43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,42-43,45-46H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-41H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-/t42-,43+/m0/s1

AuxInfo 1/1/N:14,15,21,24,11,25,9,26,19,27,7,28,5,29,17,30,3,31,1,16,2,4,18,6,32,8,33,20,34,10,35,12,36,22,37,23,38,39,41,40,42,43,44,13,47,48,45,46,49,51,52,53,50,54/E:(48,49)/F:14,15,21,24,11,25,9,26,19,27,7,28,5,29,17,30,3,31,1,16,2,4,18,6,32,8,33,20,34,10,35,12,36,22,37,23,38,39,41,40,42,43,44,13,47,48,45,49,46,51,52,53,50,54/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s14;s12;s13s22;s15;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;;;;;s39s41;s40s42;d13;;s39;s43;;s13s44;s38s40;s41;s42;d46s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;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;2,1.7321,0;-5,-1.7321,0;4,1.7321,0;-5.5,-2.5981,0;4.5,.866,0;7.5,.866,0;-4.5,-4.3301,0;9,-16.268,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,1.7321,0;-5,-3.4641,0;5.5,.866,0;6.5,.866,0;9,-15.268,0;9,-14.268,0;9,-13.268,0;9,-12.268,0;9,-11.268,0;9,-10.268,0;9,-9.268,0;9,-8.268,0;9,-7.268,0;9,-6.268,0;9,-5.268,0;9,-4.268,0;9,-3.268,0;9,-2.268,0;9,-1.268,0;5,4.7321,0;9,.732,0;7,4.732,0;9,2.732,0;6,4.7321,0;9,1.732,0;8,0,0;9,5.732,0;4,4.7321,0;6,5.7321,0;10,4.732,0;8,1.732,0;9,-.268,0;8,4.732,0;9,3.732,0;9,4.732,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;-2.75,-2.1651,0;1.75,1.299,0;-5.25,-1.299,0;4.25,2.1651,0;-6,-2.5981,0;4.25,.433,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,-16.268,0;8.5,-16.268,0;9,-16.768,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.2321,0;3,1.2321,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,1.366,0;5.5,.366,0;6.5,.366,0;6.5,1.366,0;8.5,-15.268,0;9.5,-15.268,0;8.5,-14.268,0;9.5,-14.268,0;8.5,-13.268,0;9.5,-13.268,0;8.5,-12.268,0;9.5,-12.268,0;8.5,-11.268,0;9.5,-11.268,0;8.5,-10.268,0;9.5,-10.268,0;8.5,-9.268,0;9.5,-9.268,0;8.5,-8.268,0;9.5,-8.268,0;8.5,-7.268,0;9.5,-7.268,0;8.5,-6.268,0;9.5,-6.268,0;8.5,-5.268,0;9.5,-5.268,0;8.5,-4.268,0;9.5,-4.268,0;8.5,-3.268,0;9.5,-3.268,0;8.5,-2.268,0;9.5,-2.268,0;8.5,-1.268,0;9.5,-1.268,0;5,4.2321,0;5,5.2321,0;9.5,.732,0;8.5,.732,0;7,5.232,0;7,4.232,0;8.5,2.732,0;9.5,2.732,0;6,4.2321,0;9.5,1.732,0;3.75,4.299,0;5.567,5.9821,0;10.25,5.1651,0;

Duplicates ChEBI186281_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186281_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186281_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186281_s0.sdf

Formula	C₄₄H₇₇O₉P
MW	781.06
InChIKey	WOIRZYODRIWXSE-GVPZZKQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	131
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	130
Rotat_Bonds	43
Unbranched_Chain	21
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	11.06
logP	11.3608
PSA	141.56
MR	227.467
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-489.52066
PM7_Total_Energy_ev	-9279.8197
PM7_Electronic_Energy_ev	-117575.29497
PM7_Dipole_Debye	5.04363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.558
PM7_LUMO_Energy_ev	-0.471
PM7_COSMO_Area_square_ang	790.18
PM7_COSMO_Volue_cubic_ang	1106.85
PM7_Electron_Affinity_ev	0.471
PM7_Ionization_Energy_ev	9.558
PM7_Energy_Gap_ev	9.087
PM7_Global_Hardness_ev	4.5435
PM7_Global_Softness_ev	0.22009464069549906
PM7_Chemical_Potential_ev	-5.0145
PM7_Electronigativity_ev	5.0145
PM7_Back_Donation_Energy_ev	-1.135875
PM7_Electrophilicity_ev	2.767163007593265
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecoxy-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(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C44H77O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-44(47)53-43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,42-43,45-46H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-41H2,1-2H3,(H,48,49)/f/h48H
InChI_3D	1S/C44H77O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-44(47)53-43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,42-43,45-46H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-41H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-/t42-,43+/m0/s1
AuxInfo	1/1/N:14,15,21,24,11,25,9,26,19,27,7,28,5,29,17,30,3,31,1,16,2,4,18,6,32,8,33,20,34,10,35,12,36,22,37,23,38,39,41,40,42,43,44,13,47,48,45,46,49,51,52,53,50,54/E:(48,49)/F:14,15,21,24,11,25,9,26,19,27,7,28,5,29,17,30,3,31,1,16,2,4,18,6,32,8,33,20,34,10,35,12,36,22,37,23,38,39,41,40,42,43,44,13,47,48,45,49,46,51,52,53,50,54/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s14;s12;s13s22;s15;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;;;;;s39s41;s40s42;d13;;s39;s43;;s13s44;s38s40;s41;s42;d46s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;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;2,1.7321,0;-5,-1.7321,0;4,1.7321,0;-5.5,-2.5981,0;4.5,.866,0;7.5,.866,0;-4.5,-4.3301,0;9,-16.268,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,1.7321,0;-5,-3.4641,0;5.5,.866,0;6.5,.866,0;9,-15.268,0;9,-14.268,0;9,-13.268,0;9,-12.268,0;9,-11.268,0;9,-10.268,0;9,-9.268,0;9,-8.268,0;9,-7.268,0;9,-6.268,0;9,-5.268,0;9,-4.268,0;9,-3.268,0;9,-2.268,0;9,-1.268,0;5,4.7321,0;9,.732,0;7,4.732,0;9,2.732,0;6,4.7321,0;9,1.732,0;8,0,0;9,5.732,0;4,4.7321,0;6,5.7321,0;10,4.732,0;8,1.732,0;9,-.268,0;8,4.732,0;9,3.732,0;9,4.732,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;-2.75,-2.1651,0;1.75,1.299,0;-5.25,-1.299,0;4.25,2.1651,0;-6,-2.5981,0;4.25,.433,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,-16.268,0;8.5,-16.268,0;9,-16.768,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.2321,0;3,1.2321,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,1.366,0;5.5,.366,0;6.5,.366,0;6.5,1.366,0;8.5,-15.268,0;9.5,-15.268,0;8.5,-14.268,0;9.5,-14.268,0;8.5,-13.268,0;9.5,-13.268,0;8.5,-12.268,0;9.5,-12.268,0;8.5,-11.268,0;9.5,-11.268,0;8.5,-10.268,0;9.5,-10.268,0;8.5,-9.268,0;9.5,-9.268,0;8.5,-8.268,0;9.5,-8.268,0;8.5,-7.268,0;9.5,-7.268,0;8.5,-6.268,0;9.5,-6.268,0;8.5,-5.268,0;9.5,-5.268,0;8.5,-4.268,0;9.5,-4.268,0;8.5,-3.268,0;9.5,-3.268,0;8.5,-2.268,0;9.5,-2.268,0;8.5,-1.268,0;9.5,-1.268,0;5,4.2321,0;5,5.2321,0;9.5,.732,0;8.5,.732,0;7,5.232,0;7,4.232,0;8.5,2.732,0;9.5,2.732,0;6,4.2321,0;9.5,1.732,0;3.75,4.299,0;5.567,5.9821,0;10.25,5.1651,0;
Duplicates	ChEBI186281_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186281_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186281_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186281_s0.sdf