CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189861_s0 (103981)

Formula C₄₄H₇₆NO₈P

MW 778.06

InChIKey TWKFKYIDQXCADO-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 131

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 130

Rotat_Bonds 41

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 10.85

logP 10.7274

PSA 134.78

MR 229.403

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -435.11242

PM7_Total_Energy_ev -9156.83805

PM7_Electronic_Energy_ev -124935.57154

PM7_Dipole_Debye 9.22408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev 0.433

PM7_COSMO_Area_square_ang 708.91

PM7_COSMO_Volue_cubic_ang 1105.52

PM7_Electron_Affinity_ev -0.433

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 9.112

PM7_Global_Hardness_ev 4.556

PM7_Global_Softness_ev 0.21949078138718173

PM7_Chemical_Potential_ev -4.123

PM7_Electronigativity_ev 4.123

PM7_Back_Donation_Energy_ev -1.139

PM7_Electrophilicity_ev 1.8655760535557506

OPENEYE_Name [(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexadecanoyloxy-propyl] 2-(methylammonio)ethyl phosphate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH2+]C

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@@](=O)(OCC[NH2+]C)O

InChI 1/C44H76NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45-3)40-50-43(46)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2/h6,8,12,14,18-19,21-22,25,27,31,33,42,45H,4-5,7,9-11,13,15-17,20,23-24,26,28-30,32,34-41H2,1-3H3,(H,48,49)/f/h45H

InChI_3D 1S/C44H76NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45-3)40-50-43(46)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2/h6,8,12,14,18-19,21-22,25,27,31,33,42,45H,4-5,7,9-11,13,15-17,20,23-24,26,28-30,32,34-41H2,1-3H3,(H,48,49)/p+1/b8-6-,14-12-,19-18-,22-21-,27-25-,33-31-/t42-/m1/s1

AuxInfo 1/1/N:15,16,17,23,27,11,29,9,31,21,33,7,35,5,37,19,39,3,1,18,2,4,20,38,6,36,8,34,22,32,10,30,12,28,24,25,26,40,41,42,43,44,13,14,45,47,48,46,49,50,52,53,51,54/E:(48,49)/F:m/E:m/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13;s14s24;s16;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;s40;;;s42s43;s17s40;;d13;d14;;s13s42;s14s44;s41;s43;s46d49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;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;s45;s45;/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;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;9.866,20.9641,0;9,-4.5359,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;9.866,6.9641,0;6.5,4.3301,0;9.866,19.9641,0;9.866,7.9641,0;9.866,18.9641,0;9.866,8.9641,0;9.866,17.9641,0;9.866,9.9641,0;9.866,16.9641,0;9.866,10.9641,0;9.866,15.9641,0;9.866,11.9641,0;9.866,14.9641,0;9.866,12.9641,0;9.866,13.9641,0;9,-2.5359,0;9,-1.5359,0;9,4.4641,0;9,2.4641,0;9,3.4641,0;9,-3.5359,0;8,.4641,0;10.7321,5.4641,0;8,5.1962,0;10,.4641,0;9,5.4641,0;8,3.4641,0;9,-.5359,0;9,1.4641,0;9,.4641,0;.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;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;10.366,20.9641,0;9.366,20.9641,0;9.866,21.4641,0;8.5,-4.5359,0;9.5,-4.5359,0;9,-5.0359,0;-.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;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;9.366,19.9641,0;10.366,19.9641,0;10.366,7.9641,0;9.366,7.9641,0;9.366,18.9641,0;10.366,18.9641,0;10.366,8.9641,0;9.366,8.9641,0;9.366,17.9641,0;10.366,17.9641,0;10.366,9.9641,0;9.366,9.9641,0;9.366,16.9641,0;10.366,16.9641,0;10.366,10.9641,0;9.366,10.9641,0;9.366,15.9641,0;10.366,15.9641,0;10.366,11.9641,0;9.366,11.9641,0;9.366,14.9641,0;10.366,14.9641,0;10.366,12.9641,0;9.366,12.9641,0;9.366,13.9641,0;10.366,13.9641,0;8.5,-2.5359,0;9.5,-2.5359,0;9.5,-1.5359,0;8.5,-1.5359,0;9.5,4.4641,0;8.5,4.4641,0;8.5,2.4641,0;9.5,2.4641,0;9.5,3.4641,0;9.5,-3.5359,0;8.5,-3.5359,0;

Duplicates ChEBI189861_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189861_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189861_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189861_s0.sdf

Formula	C₄₄H₇₆NO₈P
MW	778.06
InChIKey	TWKFKYIDQXCADO-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	131
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	130
Rotat_Bonds	41
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	10.85
logP	10.7274
PSA	134.78
MR	229.403
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-435.11242
PM7_Total_Energy_ev	-9156.83805
PM7_Electronic_Energy_ev	-124935.57154
PM7_Dipole_Debye	9.22408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	0.433
PM7_COSMO_Area_square_ang	708.91
PM7_COSMO_Volue_cubic_ang	1105.52
PM7_Electron_Affinity_ev	-0.433
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	9.112
PM7_Global_Hardness_ev	4.556
PM7_Global_Softness_ev	0.21949078138718173
PM7_Chemical_Potential_ev	-4.123
PM7_Electronigativity_ev	4.123
PM7_Back_Donation_Energy_ev	-1.139
PM7_Electrophilicity_ev	1.8655760535557506
OPENEYE_Name	[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexadecanoyloxy-propyl] 2-(methylammonio)ethyl phosphate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH2+]C
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@@](=O)(OCC[NH2+]C)O
InChI	1/C44H76NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45-3)40-50-43(46)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2/h6,8,12,14,18-19,21-22,25,27,31,33,42,45H,4-5,7,9-11,13,15-17,20,23-24,26,28-30,32,34-41H2,1-3H3,(H,48,49)/f/h45H
InChI_3D	1S/C44H76NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45-3)40-50-43(46)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2/h6,8,12,14,18-19,21-22,25,27,31,33,42,45H,4-5,7,9-11,13,15-17,20,23-24,26,28-30,32,34-41H2,1-3H3,(H,48,49)/p+1/b8-6-,14-12-,19-18-,22-21-,27-25-,33-31-/t42-/m1/s1
AuxInfo	1/1/N:15,16,17,23,27,11,29,9,31,21,33,7,35,5,37,19,39,3,1,18,2,4,20,38,6,36,8,34,22,32,10,30,12,28,24,25,26,40,41,42,43,44,13,14,45,47,48,46,49,50,52,53,51,54/E:(48,49)/F:m/E:m/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13;s14s24;s16;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;s40;;;s42s43;s17s40;;d13;d14;;s13s42;s14s44;s41;s43;s46d49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;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;s45;s45;/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;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;9.866,20.9641,0;9,-4.5359,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;9.866,6.9641,0;6.5,4.3301,0;9.866,19.9641,0;9.866,7.9641,0;9.866,18.9641,0;9.866,8.9641,0;9.866,17.9641,0;9.866,9.9641,0;9.866,16.9641,0;9.866,10.9641,0;9.866,15.9641,0;9.866,11.9641,0;9.866,14.9641,0;9.866,12.9641,0;9.866,13.9641,0;9,-2.5359,0;9,-1.5359,0;9,4.4641,0;9,2.4641,0;9,3.4641,0;9,-3.5359,0;8,.4641,0;10.7321,5.4641,0;8,5.1962,0;10,.4641,0;9,5.4641,0;8,3.4641,0;9,-.5359,0;9,1.4641,0;9,.4641,0;.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;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;10.366,20.9641,0;9.366,20.9641,0;9.866,21.4641,0;8.5,-4.5359,0;9.5,-4.5359,0;9,-5.0359,0;-.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;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;9.366,19.9641,0;10.366,19.9641,0;10.366,7.9641,0;9.366,7.9641,0;9.366,18.9641,0;10.366,18.9641,0;10.366,8.9641,0;9.366,8.9641,0;9.366,17.9641,0;10.366,17.9641,0;10.366,9.9641,0;9.366,9.9641,0;9.366,16.9641,0;10.366,16.9641,0;10.366,10.9641,0;9.366,10.9641,0;9.366,15.9641,0;10.366,15.9641,0;10.366,11.9641,0;9.366,11.9641,0;9.366,14.9641,0;10.366,14.9641,0;10.366,12.9641,0;9.366,12.9641,0;9.366,13.9641,0;10.366,13.9641,0;8.5,-2.5359,0;9.5,-2.5359,0;9.5,-1.5359,0;8.5,-1.5359,0;9.5,4.4641,0;8.5,4.4641,0;8.5,2.4641,0;9.5,2.4641,0;9.5,3.4641,0;9.5,-3.5359,0;8.5,-3.5359,0;
Duplicates	ChEBI189861_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189861_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189861_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189861_s0.sdf