CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184162_s0_p7 (98891)

Formula C₄₉H₇₈NO₈P

MW 840.13

InChIKey GLPWLQNNHOYOLQ-VQOIMOGQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 138

Number_Heavy_Atoms 59

Number_Rings 0

Number_Bonds 137

Rotat_Bonds 42

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 10.29

logP 12.2207

PSA 145.81

MR 251.447

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -360.93429

PM7_Total_Energy_ev -9795.73839

PM7_Electronic_Energy_ev -137226.80923

PM7_Dipole_Debye 13.79986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.094

PM7_LUMO_Energy_ev 0.598

PM7_COSMO_Area_square_ang 790.17

PM7_COSMO_Volue_cubic_ang 1228.42

PM7_Electron_Affinity_ev -0.598

PM7_Ionization_Energy_ev 9.094

PM7_Energy_Gap_ev 9.692

PM7_Global_Hardness_ev 4.846

PM7_Global_Softness_ev 0.20635575732562939

PM7_Chemical_Potential_ev -4.248

PM7_Electronigativity_ev 4.248

PM7_Back_Donation_Energy_ev -1.2115

PM7_Electrophilicity_ev 1.8618968221213372

OPENEYE_Name 2-azaniumylethyl [(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] phosphate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])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[NH3+])O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C49H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35,37,47H,3-4,6,8-10,15-16,21-22,27-28,33-34,36,38-46,50H2,1-2H3,(H,53,54)/f/h50H

InChI_3D 1S/C49H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35,37,47H,3-4,6,8-10,15-16,21-22,27-28,33-34,36,38-46,50H2,1-2H3,(H,53,54)/p+1/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-/t47-/m1/s1

AuxInfo 1/1/N:23,24,33,39,17,43,13,40,29,35,9,19,5,15,26,31,3,11,1,7,25,28,2,8,4,12,27,32,6,16,10,20,30,36,14,41,18,44,34,42,37,38,45,46,47,48,49,21,22,50,51,52,53,54,55,57,58,56,59/E:(53,54)/F:m/E:m/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;s1s2;s3s5;s4s6;s7s8;s9s13;s10s14;s11s15;s12s16;s17s23;s18;s19;s20;s21s34;s22;s24;s35;s36;s38;s39s40;s41s42;;s45;;;s47s48;s45;d21;d22;;;s21s47;s22s49;s46;s48;d53s54s57s58;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;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;s46;s47;s47;s48;s48;s49;s50;s50;s50;/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;-.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;8,3.4641,0;8.2679,6.1962,0;13,6.1962,0;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;-.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;3,2.9641,0;3,3.9641,0;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;5.5,4.8301,0;5.5,3.8301,0;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;17,5.6962,0;17,4.6962,0;17.5,5.1962,0;

Duplicates ChEBI184162_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184162_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184162_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184162_s0_p7.sdf

Formula	C₄₉H₇₈NO₈P
MW	840.13
InChIKey	GLPWLQNNHOYOLQ-VQOIMOGQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	138
Number_Heavy_Atoms	59
Number_Rings	0
Number_Bonds	137
Rotat_Bonds	42
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	10.29
logP	12.2207
PSA	145.81
MR	251.447
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-360.93429
PM7_Total_Energy_ev	-9795.73839
PM7_Electronic_Energy_ev	-137226.80923
PM7_Dipole_Debye	13.79986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.094
PM7_LUMO_Energy_ev	0.598
PM7_COSMO_Area_square_ang	790.17
PM7_COSMO_Volue_cubic_ang	1228.42
PM7_Electron_Affinity_ev	-0.598
PM7_Ionization_Energy_ev	9.094
PM7_Energy_Gap_ev	9.692
PM7_Global_Hardness_ev	4.846
PM7_Global_Softness_ev	0.20635575732562939
PM7_Chemical_Potential_ev	-4.248
PM7_Electronigativity_ev	4.248
PM7_Back_Donation_Energy_ev	-1.2115
PM7_Electrophilicity_ev	1.8618968221213372
OPENEYE_Name	2-azaniumylethyl [(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] phosphate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])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[NH3+])O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C49H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35,37,47H,3-4,6,8-10,15-16,21-22,27-28,33-34,36,38-46,50H2,1-2H3,(H,53,54)/f/h50H
InChI_3D	1S/C49H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35,37,47H,3-4,6,8-10,15-16,21-22,27-28,33-34,36,38-46,50H2,1-2H3,(H,53,54)/p+1/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-/t47-/m1/s1
AuxInfo	1/1/N:23,24,33,39,17,43,13,40,29,35,9,19,5,15,26,31,3,11,1,7,25,28,2,8,4,12,27,32,6,16,10,20,30,36,14,41,18,44,34,42,37,38,45,46,47,48,49,21,22,50,51,52,53,54,55,57,58,56,59/E:(53,54)/F:m/E:m/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;s1s2;s3s5;s4s6;s7s8;s9s13;s10s14;s11s15;s12s16;s17s23;s18;s19;s20;s21s34;s22;s24;s35;s36;s38;s39s40;s41s42;;s45;;;s47s48;s45;d21;d22;;;s21s47;s22s49;s46;s48;d53s54s57s58;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;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;s46;s47;s47;s48;s48;s49;s50;s50;s50;/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;-.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;8,3.4641,0;8.2679,6.1962,0;13,6.1962,0;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;-.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;3,2.9641,0;3,3.9641,0;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;5.5,4.8301,0;5.5,3.8301,0;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;17,5.6962,0;17,4.6962,0;17.5,5.1962,0;
Duplicates	ChEBI184162_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184162_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184162_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184162_s0_p7.sdf