CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194562_s0_p7 (107733)

Formula C₄₆H₇₈NO₈P

MW 804.1

InChIKey RLKAKNYWYNPUJR-SSTUQHAPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 135

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 134

Rotat_Bonds 42

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 10.78

logP 11.2836

PSA 134.78

MR 238.543

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -423.29101

PM7_Total_Energy_ev -9428.85631

PM7_Electronic_Energy_ev -136635.64554

PM7_Dipole_Debye 10.03823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.971

PM7_LUMO_Energy_ev 0.438

PM7_COSMO_Area_square_ang 685.82

PM7_COSMO_Volue_cubic_ang 1134.96

PM7_Electron_Affinity_ev -0.438

PM7_Ionization_Energy_ev 8.971

PM7_Energy_Gap_ev 9.409

PM7_Global_Hardness_ev 4.7045

PM7_Global_Softness_ev 0.2125624402168137

PM7_Chemical_Potential_ev -4.2665

PM7_Electronigativity_ev 4.2665

PM7_Back_Donation_Energy_ev -1.176125

PM7_Electrophilicity_ev 1.9346394143904773

OPENEYE_Name [(2~{S})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(~{Z})-octadec-11-enoyl]oxy-propyl] 2-(methylammonio)ethyl phosphate

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

Canonical_SMILES CCCCCC/C=CCCCCCCCCCC(=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/C46H78NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47-3)42-52-45(48)38-36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2/h6,8,12,14-15,17-18,20,22-23,27,29,33,35,44,47H,4-5,7,9-11,13,16,19,21,24-26,28,30-32,34,36-43H2,1-3H3,(H,50,51)/f/h47H

InChI_3D 1S/C46H78NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47-3)42-52-45(48)38-36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2/h6,8,12,14-15,17-18,20,22-23,27,29,33,35,44,47H,4-5,7,9-11,13,16,19,21,24-26,28,30-32,34,36-43H2,1-3H3,(H,50,51)/p+1/b8-6-,14-12-,17-15-,20-18-,23-22-,29-27-,35-33-/t44-/m0/s1

AuxInfo 1/1/N:17,18,19,25,31,11,35,9,36,23,32,7,27,5,13,21,14,3,28,1,20,2,4,33,22,37,6,39,8,41,24,40,10,38,12,34,26,29,30,42,43,44,45,46,15,16,47,48,49,50,51,52,54,55,53,56/E:(50,51)/F:m/E:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15;s16s26;s18;s27;s28;s29;s31;s32s35;s33;s34;s37;s38;s39s40;;s42;;;s44s45;s19s42;d15;d16;;;s15s44;s16s46;s43;s45;d50s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;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;s44;s45;s45;s46;s47;s47;/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;9,16.4641,0;9.866,15.9641,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;9,22.4641,0;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;9,17.4641,0;9.866,14.9641,0;9.866,6.9641,0;6.5,4.3301,0;9,21.4641,0;9,18.4641,0;9.866,13.9641,0;9.866,7.9641,0;9,20.4641,0;9,19.4641,0;9.866,12.9641,0;9.866,8.9641,0;9.866,11.9641,0;9.866,9.9641,0;9.866,10.9641,0;9,-2.5359,0;9,-1.5359,0;9,4.4641,0;9,2.4641,0;9,3.4641,0;9,-3.5359,0;10.7321,5.4641,0;8,5.1962,0;8,.4641,0;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;8.567,16.2141,0;10.299,16.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,22.4641,0;8.5,22.4641,0;9,22.9641,0;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;9.5,17.4641,0;8.5,17.4641,0;9.366,14.9641,0;10.366,14.9641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;8.5,21.4641,0;9.5,21.4641,0;9.5,18.4641,0;8.5,18.4641,0;9.366,13.9641,0;10.366,13.9641,0;10.366,7.9641,0;9.366,7.9641,0;8.5,20.4641,0;9.5,20.4641,0;9.5,19.4641,0;8.5,19.4641,0;9.366,12.9641,0;10.366,12.9641,0;10.366,8.9641,0;9.366,8.9641,0;9.366,11.9641,0;10.366,11.9641,0;10.366,9.9641,0;9.366,9.9641,0;9.366,10.9641,0;10.366,10.9641,0;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 ChEBI194562_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194562_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194562_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194562_s0_p7.sdf

Formula	C₄₆H₇₈NO₈P
MW	804.1
InChIKey	RLKAKNYWYNPUJR-SSTUQHAPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	135
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	134
Rotat_Bonds	42
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	10.78
logP	11.2836
PSA	134.78
MR	238.543
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-423.29101
PM7_Total_Energy_ev	-9428.85631
PM7_Electronic_Energy_ev	-136635.64554
PM7_Dipole_Debye	10.03823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.971
PM7_LUMO_Energy_ev	0.438
PM7_COSMO_Area_square_ang	685.82
PM7_COSMO_Volue_cubic_ang	1134.96
PM7_Electron_Affinity_ev	-0.438
PM7_Ionization_Energy_ev	8.971
PM7_Energy_Gap_ev	9.409
PM7_Global_Hardness_ev	4.7045
PM7_Global_Softness_ev	0.2125624402168137
PM7_Chemical_Potential_ev	-4.2665
PM7_Electronigativity_ev	4.2665
PM7_Back_Donation_Energy_ev	-1.176125
PM7_Electrophilicity_ev	1.9346394143904773
OPENEYE_Name	[(2~{S})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(~{Z})-octadec-11-enoyl]oxy-propyl] 2-(methylammonio)ethyl phosphate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[NH2+]C
Canonical_SMILES	CCCCCC/C=CCCCCCCCCCC(=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/C46H78NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47-3)42-52-45(48)38-36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2/h6,8,12,14-15,17-18,20,22-23,27,29,33,35,44,47H,4-5,7,9-11,13,16,19,21,24-26,28,30-32,34,36-43H2,1-3H3,(H,50,51)/f/h47H
InChI_3D	1S/C46H78NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47-3)42-52-45(48)38-36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2/h6,8,12,14-15,17-18,20,22-23,27,29,33,35,44,47H,4-5,7,9-11,13,16,19,21,24-26,28,30-32,34,36-43H2,1-3H3,(H,50,51)/p+1/b8-6-,14-12-,17-15-,20-18-,23-22-,29-27-,35-33-/t44-/m0/s1
AuxInfo	1/1/N:17,18,19,25,31,11,35,9,36,23,32,7,27,5,13,21,14,3,28,1,20,2,4,33,22,37,6,39,8,41,24,40,10,38,12,34,26,29,30,42,43,44,45,46,15,16,47,48,49,50,51,52,54,55,53,56/E:(50,51)/F:m/E:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15;s16s26;s18;s27;s28;s29;s31;s32s35;s33;s34;s37;s38;s39s40;;s42;;;s44s45;s19s42;d15;d16;;;s15s44;s16s46;s43;s45;d50s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;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;s44;s45;s45;s46;s47;s47;/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;9,16.4641,0;9.866,15.9641,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;9,22.4641,0;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;9,17.4641,0;9.866,14.9641,0;9.866,6.9641,0;6.5,4.3301,0;9,21.4641,0;9,18.4641,0;9.866,13.9641,0;9.866,7.9641,0;9,20.4641,0;9,19.4641,0;9.866,12.9641,0;9.866,8.9641,0;9.866,11.9641,0;9.866,9.9641,0;9.866,10.9641,0;9,-2.5359,0;9,-1.5359,0;9,4.4641,0;9,2.4641,0;9,3.4641,0;9,-3.5359,0;10.7321,5.4641,0;8,5.1962,0;8,.4641,0;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;8.567,16.2141,0;10.299,16.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,22.4641,0;8.5,22.4641,0;9,22.9641,0;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;9.5,17.4641,0;8.5,17.4641,0;9.366,14.9641,0;10.366,14.9641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;8.5,21.4641,0;9.5,21.4641,0;9.5,18.4641,0;8.5,18.4641,0;9.366,13.9641,0;10.366,13.9641,0;10.366,7.9641,0;9.366,7.9641,0;8.5,20.4641,0;9.5,20.4641,0;9.5,19.4641,0;8.5,19.4641,0;9.366,12.9641,0;10.366,12.9641,0;10.366,8.9641,0;9.366,8.9641,0;9.366,11.9641,0;10.366,11.9641,0;10.366,9.9641,0;9.366,9.9641,0;9.366,10.9641,0;10.366,10.9641,0;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	ChEBI194562_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194562_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194562_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194562_s0_p7.sdf