CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178261_s0 (94393)

Formula C₅₂H₈₄NO₈P

MW 882.21

InChIKey SDGZGUSWMKBVSK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 147

Number_Heavy_Atoms 62

Number_Rings 0

Number_Bonds 146

Rotat_Bonds 43

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 11.33

logP 13.685

PSA 118.17

MR 264.278

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -360.80028

PM7_Total_Energy_ev -10244.69469

PM7_Electronic_Energy_ev -153661.46242

PM7_Dipole_Debye 16.93896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.141

PM7_LUMO_Energy_ev -0.789

PM7_COSMO_Area_square_ang 769.4

PM7_COSMO_Volue_cubic_ang 1302.4

PM7_Electron_Affinity_ev 0.789

PM7_Ionization_Energy_ev 8.141

PM7_Energy_Gap_ev 7.352

PM7_Global_Hardness_ev 3.676

PM7_Global_Softness_ev 0.2720348204570185

PM7_Chemical_Potential_ev -4.465

PM7_Electronigativity_ev 4.465

PM7_Back_Donation_Energy_ev -0.919

PM7_Electrophilicity_ev 2.7116736942328616

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

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C52H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,26-29,32-35,38,40,50H,6-7,9,11-13,18-19,24-25,30-31,36-37,39,41-49H2,1-5H3

InChI_3D 1S/C52H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,26-29,32-35,38,40,50H,6-7,9,11-13,18-19,24-25,30-31,36-37,39,41-49H2,1-5H3/p+1/b10-8-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,40-38-/t50-/m1/s1

AuxInfo 1/0/N:23,24,25,26,27,36,42,17,46,13,43,32,38,9,19,5,15,29,34,3,11,1,7,28,31,2,8,4,12,30,35,6,16,10,20,33,39,14,44,18,47,37,45,40,41,48,49,50,51,52,21,22,53,55,56,54,57,58,60,61,59,62/E:(3,4,5)(56,57)/CRV:53+1,56-1/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;;;;s1s2;s3s5;s4s6;s7s8;s9s13;s10s14;s11s15;s12s16;s17s23;s18;s19;s20;s21s37;s22;s24;s38;s39;s41;s42s43;s44s45;;s48;;;s50s51;s25s26s27s48;;d21;d22;;s21s50;s22s52;s49;s51;s54d57s60s61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;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;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;10.866,17.6962,0;10.866,15.6962,0;-3,-1.7321,0;2,3.4641,0;11.732,18.1962,0;10,15.1962,0;-5,-1.7321,0;4,3.4641,0;11.732,20.1962,0;10,13.1962,0;-5.5,-2.5981,0;4.5,4.3301,0;12.5981,20.6962,0;9.134,12.6962,0;7.5,4.3301,0;9.134,6.6962,0;-4.5,-4.3301,0;12.5981,25.6962,0;18,5.1962,0;17,4.1962,0;17,6.1962,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;10.866,16.6962,0;-4,-1.7321,0;3,3.4641,0;11.732,19.1962,0;10,14.1962,0;-5,-3.4641,0;5.5,4.3301,0;12.5981,21.6962,0;9.134,11.6962,0;6.5,4.3301,0;9.134,7.6962,0;12.5981,24.6962,0;12.5981,22.6962,0;9.134,10.6962,0;9.134,8.6962,0;12.5981,23.6962,0;9.134,9.6962,0;16,5.1962,0;15,5.1962,0;9,5.1962,0;11,5.1962,0;10,5.1962,0;17,5.1962,0;13,6.1962,0;8,3.4641,0;8.2679,6.1962,0;13,4.1962,0;8,5.1962,0;10,6.1962,0;14,5.1962,0;12,5.1962,0;13,5.1962,0;.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;10.433,17.9462,0;11.299,15.4462,0;-2.75,-2.1651,0;1.75,3.8971,0;12.1651,17.9462,0;9.567,15.4462,0;-5.25,-1.299,0;4.25,3.0311,0;11.299,20.4462,0;10.433,12.9462,0;-6,-2.5981,0;4.25,4.7631,0;13.0311,20.4462,0;8.701,12.9462,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;12.0981,25.6962,0;13.0981,25.6962,0;12.5981,26.1962,0;18,5.6962,0;18,4.6962,0;18.5,5.1962,0;17.5,4.1962,0;16.5,4.1962,0;17,3.6962,0;16.5,6.1962,0;17.5,6.1962,0;17,6.6962,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;11.366,16.6962,0;10.366,16.6962,0;-4,-1.2321,0;-4,-2.2321,0;3,3.9641,0;3,2.9641,0;11.232,19.1962,0;12.232,19.1962,0;10.5,14.1962,0;9.5,14.1962,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;12.0981,21.6962,0;13.0981,21.6962,0;9.634,11.6962,0;8.634,11.6962,0;6.5,3.8301,0;6.5,4.8301,0;8.634,7.6962,0;9.634,7.6962,0;13.0981,24.6962,0;12.0981,24.6962,0;12.0981,22.6962,0;13.0981,22.6962,0;9.634,10.6962,0;8.634,10.6962,0;8.634,8.6962,0;9.634,8.6962,0;13.0981,23.6962,0;12.0981,23.6962,0;9.634,9.6962,0;8.634,9.6962,0;16,5.6962,0;16,4.6962,0;15,4.6962,0;15,5.6962,0;9,4.6962,0;9,5.6962,0;11,5.6962,0;11,4.6962,0;10,4.6962,0;

Duplicates ChEBI178261_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178261_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178261_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178261_s0.sdf

Formula	C₅₂H₈₄NO₈P
MW	882.21
InChIKey	SDGZGUSWMKBVSK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	147
Number_Heavy_Atoms	62
Number_Rings	0
Number_Bonds	146
Rotat_Bonds	43
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	11.33
logP	13.685
PSA	118.17
MR	264.278
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-360.80028
PM7_Total_Energy_ev	-10244.69469
PM7_Electronic_Energy_ev	-153661.46242
PM7_Dipole_Debye	16.93896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.141
PM7_LUMO_Energy_ev	-0.789
PM7_COSMO_Area_square_ang	769.4
PM7_COSMO_Volue_cubic_ang	1302.4
PM7_Electron_Affinity_ev	0.789
PM7_Ionization_Energy_ev	8.141
PM7_Energy_Gap_ev	7.352
PM7_Global_Hardness_ev	3.676
PM7_Global_Softness_ev	0.2720348204570185
PM7_Chemical_Potential_ev	-4.465
PM7_Electronigativity_ev	4.465
PM7_Back_Donation_Energy_ev	-0.919
PM7_Electrophilicity_ev	2.7116736942328616
OPENEYE_Name	[(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C52H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,26-29,32-35,38,40,50H,6-7,9,11-13,18-19,24-25,30-31,36-37,39,41-49H2,1-5H3
InChI_3D	1S/C52H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,26-29,32-35,38,40,50H,6-7,9,11-13,18-19,24-25,30-31,36-37,39,41-49H2,1-5H3/p+1/b10-8-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,40-38-/t50-/m1/s1
AuxInfo	1/0/N:23,24,25,26,27,36,42,17,46,13,43,32,38,9,19,5,15,29,34,3,11,1,7,28,31,2,8,4,12,30,35,6,16,10,20,33,39,14,44,18,47,37,45,40,41,48,49,50,51,52,21,22,53,55,56,54,57,58,60,61,59,62/E:(3,4,5)(56,57)/CRV:53+1,56-1/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;;;;s1s2;s3s5;s4s6;s7s8;s9s13;s10s14;s11s15;s12s16;s17s23;s18;s19;s20;s21s37;s22;s24;s38;s39;s41;s42s43;s44s45;;s48;;;s50s51;s25s26s27s48;;d21;d22;;s21s50;s22s52;s49;s51;s54d57s60s61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;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;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;10.866,17.6962,0;10.866,15.6962,0;-3,-1.7321,0;2,3.4641,0;11.732,18.1962,0;10,15.1962,0;-5,-1.7321,0;4,3.4641,0;11.732,20.1962,0;10,13.1962,0;-5.5,-2.5981,0;4.5,4.3301,0;12.5981,20.6962,0;9.134,12.6962,0;7.5,4.3301,0;9.134,6.6962,0;-4.5,-4.3301,0;12.5981,25.6962,0;18,5.1962,0;17,4.1962,0;17,6.1962,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;10.866,16.6962,0;-4,-1.7321,0;3,3.4641,0;11.732,19.1962,0;10,14.1962,0;-5,-3.4641,0;5.5,4.3301,0;12.5981,21.6962,0;9.134,11.6962,0;6.5,4.3301,0;9.134,7.6962,0;12.5981,24.6962,0;12.5981,22.6962,0;9.134,10.6962,0;9.134,8.6962,0;12.5981,23.6962,0;9.134,9.6962,0;16,5.1962,0;15,5.1962,0;9,5.1962,0;11,5.1962,0;10,5.1962,0;17,5.1962,0;13,6.1962,0;8,3.4641,0;8.2679,6.1962,0;13,4.1962,0;8,5.1962,0;10,6.1962,0;14,5.1962,0;12,5.1962,0;13,5.1962,0;.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;10.433,17.9462,0;11.299,15.4462,0;-2.75,-2.1651,0;1.75,3.8971,0;12.1651,17.9462,0;9.567,15.4462,0;-5.25,-1.299,0;4.25,3.0311,0;11.299,20.4462,0;10.433,12.9462,0;-6,-2.5981,0;4.25,4.7631,0;13.0311,20.4462,0;8.701,12.9462,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;12.0981,25.6962,0;13.0981,25.6962,0;12.5981,26.1962,0;18,5.6962,0;18,4.6962,0;18.5,5.1962,0;17.5,4.1962,0;16.5,4.1962,0;17,3.6962,0;16.5,6.1962,0;17.5,6.1962,0;17,6.6962,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;11.366,16.6962,0;10.366,16.6962,0;-4,-1.2321,0;-4,-2.2321,0;3,3.9641,0;3,2.9641,0;11.232,19.1962,0;12.232,19.1962,0;10.5,14.1962,0;9.5,14.1962,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;12.0981,21.6962,0;13.0981,21.6962,0;9.634,11.6962,0;8.634,11.6962,0;6.5,3.8301,0;6.5,4.8301,0;8.634,7.6962,0;9.634,7.6962,0;13.0981,24.6962,0;12.0981,24.6962,0;12.0981,22.6962,0;13.0981,22.6962,0;9.634,10.6962,0;8.634,10.6962,0;8.634,8.6962,0;9.634,8.6962,0;13.0981,23.6962,0;12.0981,23.6962,0;9.634,9.6962,0;8.634,9.6962,0;16,5.6962,0;16,4.6962,0;15,4.6962,0;15,5.6962,0;9,4.6962,0;9,5.6962,0;11,5.6962,0;11,4.6962,0;10,4.6962,0;
Duplicates	ChEBI178261_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178261_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178261_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178261_s0.sdf