CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187605_s0 (102016)

Formula C₄₄H₈₁O₉P

MW 785.09

InChIKey MGHLVJXBBBQZLA-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 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 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 -536.7931

PM7_Total_Energy_ev -9335.27922

PM7_Electronic_Energy_ev -111657.09213

PM7_Dipole_Debye 7.58472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.169

PM7_LUMO_Energy_ev -0.285

PM7_COSMO_Area_square_ang 832.36

PM7_COSMO_Volue_cubic_ang 1091.36

PM7_Electron_Affinity_ev 0.285

PM7_Ionization_Energy_ev 9.169

PM7_Energy_Gap_ev 8.884

PM7_Global_Hardness_ev 4.442

PM7_Global_Softness_ev 0.22512381809995496

PM7_Chemical_Potential_ev -4.727

PM7_Electronigativity_ev 4.727

PM7_Back_Donation_Energy_ev -1.1105

PM7_Electrophilicity_ev 2.5151428410625845

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecoxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate

SMILES C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O

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

InChI 1/C44H81O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-44(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/h11,13,17,19,21-22,24,26,42-43,45-46H,3-10,12,14-16,18,20,23,25,27-41H2,1-2H3,(H,48,49)/f/h48H

InChI_3D 1S/C44H81O9P/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/h11,13,17,19,21-22,24,26,42-43,45-46H,3-10,12,14-16,18,20,23,25,27-41H2,1-2H3,(H,48,49)/b13-11-,19-17-,22-21-,26-24-/t42-,43+/m0/s1

AuxInfo 1/1/N:10,11,18,19,23,24,20,26,15,27,7,28,5,29,13,30,3,31,1,12,2,4,14,6,32,8,33,16,34,21,35,25,36,22,37,17,38,39,41,40,42,43,44,9,47,48,45,46,49,51,52,53,50,54/E:(48,49)/F:10,11,18,19,23,24,20,26,15,27,7,28,5,29,13,30,3,31,1,12,2,4,14,6,32,8,33,16,34,21,35,25,36,22,37,17,38,39,41,40,42,43,44,9,47,48,45,49,46,51,52,53,50,54/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s15;s16;s17;s18s20;s19;s21s22;s24;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;2,1.7321,0;8,1.732,0;-.5,-6.0622,0;9.5,-15.4019,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,1.7321,0;7,1.732,0;-1,-5.1962,0;9.5,-14.4019,0;-2,-3.4641,0;4,1.7321,0;6,1.732,0;-1.5,-4.3301,0;9.5,-13.4019,0;5,1.732,0;9.5,-12.4019,0;9.5,-11.4019,0;9.5,-10.4019,0;9.5,-9.4019,0;9.5,-8.4019,0;9.5,-7.4019,0;9.5,-6.4019,0;9.5,-5.4019,0;9.5,-4.4019,0;9.5,-3.4019,0;9.5,-2.4019,0;9.5,-1.4019,0;9.5,-.4019,0;5.5,5.5981,0;9.5,1.5981,0;7.5,5.5981,0;9.5,3.5981,0;6.5,5.5981,0;9.5,2.5981,0;8.5,.866,0;9.5,6.5981,0;4.5,5.5981,0;6.5,6.5981,0;10.5,5.5981,0;8.5,2.5981,0;9.5,.5981,0;8.5,5.5981,0;9.5,4.5981,0;9.5,5.5981,0;.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;-3.5,-1.7321,0;1.75,1.299,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10,-15.4019,0;9,-15.4019,0;9.5,-15.9019,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.2321,0;3,1.2321,0;7,1.232,0;7,2.232,0;-1.433,-5.4462,0;-.567,-4.9462,0;9,-14.4019,0;10,-14.4019,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.2321,0;4,1.2321,0;6,1.232,0;6,2.232,0;-1.933,-4.5801,0;-1.067,-4.0801,0;9,-13.4019,0;10,-13.4019,0;5,2.232,0;5,1.232,0;9,-12.4019,0;10,-12.4019,0;9,-11.4019,0;10,-11.4019,0;9,-10.4019,0;10,-10.4019,0;9,-9.4019,0;10,-9.4019,0;9,-8.4019,0;10,-8.4019,0;9,-7.4019,0;10,-7.4019,0;9,-6.4019,0;10,-6.4019,0;9,-5.4019,0;10,-5.4019,0;9,-4.4019,0;10,-4.4019,0;9,-3.4019,0;10,-3.4019,0;9,-2.4019,0;10,-2.4019,0;9,-1.4019,0;10,-1.4019,0;9,-.4019,0;10,-.4019,0;5.5,5.0981,0;5.5,6.0981,0;10,1.5981,0;9,1.5981,0;7.5,6.0981,0;7.5,5.0981,0;9,3.5981,0;10,3.5981,0;6.5,5.0981,0;10,2.5981,0;4.25,5.1651,0;6.067,6.8481,0;10.75,6.0311,0;

Duplicates ChEBI187605_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187605_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187605_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187605_s0.sdf

Formula	C₄₄H₈₁O₉P
MW	785.09
InChIKey	MGHLVJXBBBQZLA-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	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	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	-536.7931
PM7_Total_Energy_ev	-9335.27922
PM7_Electronic_Energy_ev	-111657.09213
PM7_Dipole_Debye	7.58472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.169
PM7_LUMO_Energy_ev	-0.285
PM7_COSMO_Area_square_ang	832.36
PM7_COSMO_Volue_cubic_ang	1091.36
PM7_Electron_Affinity_ev	0.285
PM7_Ionization_Energy_ev	9.169
PM7_Energy_Gap_ev	8.884
PM7_Global_Hardness_ev	4.442
PM7_Global_Softness_ev	0.22512381809995496
PM7_Chemical_Potential_ev	-4.727
PM7_Electronigativity_ev	4.727
PM7_Back_Donation_Energy_ev	-1.1105
PM7_Electrophilicity_ev	2.5151428410625845
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecoxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C44H81O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-44(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/h11,13,17,19,21-22,24,26,42-43,45-46H,3-10,12,14-16,18,20,23,25,27-41H2,1-2H3,(H,48,49)/f/h48H
InChI_3D	1S/C44H81O9P/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/h11,13,17,19,21-22,24,26,42-43,45-46H,3-10,12,14-16,18,20,23,25,27-41H2,1-2H3,(H,48,49)/b13-11-,19-17-,22-21-,26-24-/t42-,43+/m0/s1
AuxInfo	1/1/N:10,11,18,19,23,24,20,26,15,27,7,28,5,29,13,30,3,31,1,12,2,4,14,6,32,8,33,16,34,21,35,25,36,22,37,17,38,39,41,40,42,43,44,9,47,48,45,46,49,51,52,53,50,54/E:(48,49)/F:10,11,18,19,23,24,20,26,15,27,7,28,5,29,13,30,3,31,1,12,2,4,14,6,32,8,33,16,34,21,35,25,36,22,37,17,38,39,41,40,42,43,44,9,47,48,45,49,46,51,52,53,50,54/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s15;s16;s17;s18s20;s19;s21s22;s24;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;2,1.7321,0;8,1.732,0;-.5,-6.0622,0;9.5,-15.4019,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,1.7321,0;7,1.732,0;-1,-5.1962,0;9.5,-14.4019,0;-2,-3.4641,0;4,1.7321,0;6,1.732,0;-1.5,-4.3301,0;9.5,-13.4019,0;5,1.732,0;9.5,-12.4019,0;9.5,-11.4019,0;9.5,-10.4019,0;9.5,-9.4019,0;9.5,-8.4019,0;9.5,-7.4019,0;9.5,-6.4019,0;9.5,-5.4019,0;9.5,-4.4019,0;9.5,-3.4019,0;9.5,-2.4019,0;9.5,-1.4019,0;9.5,-.4019,0;5.5,5.5981,0;9.5,1.5981,0;7.5,5.5981,0;9.5,3.5981,0;6.5,5.5981,0;9.5,2.5981,0;8.5,.866,0;9.5,6.5981,0;4.5,5.5981,0;6.5,6.5981,0;10.5,5.5981,0;8.5,2.5981,0;9.5,.5981,0;8.5,5.5981,0;9.5,4.5981,0;9.5,5.5981,0;.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;-3.5,-1.7321,0;1.75,1.299,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10,-15.4019,0;9,-15.4019,0;9.5,-15.9019,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.2321,0;3,1.2321,0;7,1.232,0;7,2.232,0;-1.433,-5.4462,0;-.567,-4.9462,0;9,-14.4019,0;10,-14.4019,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.2321,0;4,1.2321,0;6,1.232,0;6,2.232,0;-1.933,-4.5801,0;-1.067,-4.0801,0;9,-13.4019,0;10,-13.4019,0;5,2.232,0;5,1.232,0;9,-12.4019,0;10,-12.4019,0;9,-11.4019,0;10,-11.4019,0;9,-10.4019,0;10,-10.4019,0;9,-9.4019,0;10,-9.4019,0;9,-8.4019,0;10,-8.4019,0;9,-7.4019,0;10,-7.4019,0;9,-6.4019,0;10,-6.4019,0;9,-5.4019,0;10,-5.4019,0;9,-4.4019,0;10,-4.4019,0;9,-3.4019,0;10,-3.4019,0;9,-2.4019,0;10,-2.4019,0;9,-1.4019,0;10,-1.4019,0;9,-.4019,0;10,-.4019,0;5.5,5.0981,0;5.5,6.0981,0;10,1.5981,0;9,1.5981,0;7.5,6.0981,0;7.5,5.0981,0;9,3.5981,0;10,3.5981,0;6.5,5.0981,0;10,2.5981,0;4.25,5.1651,0;6.067,6.8481,0;10.75,6.0311,0;
Duplicates	ChEBI187605_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187605_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187605_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187605_s0.sdf