CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190167_s0 (104251)

Formula C₄₈H₈₄NO₇P

MW 818.17

InChIKey JRDVRIGVIDMJLK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 142

Number_Heavy_Atoms 57

Number_Rings 0

Number_Bonds 141

Rotat_Bonds 42

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 11.97

logP 13.6176

PSA 101.1

MR 246.272

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -372.63268

PM7_Total_Energy_ev -9459.48127

PM7_Electronic_Energy_ev -139065.93381

PM7_Dipole_Debye 16.98791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.295

PM7_LUMO_Energy_ev -0.808

PM7_COSMO_Area_square_ang 714.59

PM7_COSMO_Volue_cubic_ang 1215.53

PM7_Electron_Affinity_ev 0.808

PM7_Ionization_Energy_ev 8.295

PM7_Energy_Gap_ev 7.487

PM7_Global_Hardness_ev 3.7435

PM7_Global_Softness_ev 0.2671296914652064

PM7_Chemical_Potential_ev -4.5515

PM7_Electronigativity_ev 4.5515

PM7_Back_Donation_Energy_ev -0.935875

PM7_Electrophilicity_ev 2.7669496794443704

OPENEYE_Name [(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(1~{Z},11~{Z})-octadeca-1,11-dienoxy]propyl] 2-(trimethylammonio)ethyl phosphate

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

Canonical_SMILES CCCCCC/C=CCCCCCCCC/C=COC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C48H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,25-26,29,31,35,37,40,43,47H,6-13,15,18,21,23-24,27-28,30,32-34,36,38-39,41-42,44-46H2,1-5H3

InChI_3D 1S/C48H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,25-26,29,31,35,37,40,43,47H,6-13,15,18,21,23-24,27-28,30,32-34,36,38-39,41-42,44-46H2,1-5H3/p+1/b16-14-,19-17-,22-20-,26-25-,31-29-,37-35-,43-40-/t47-/m1/s1

AuxInfo 1/0/N:16,17,18,19,20,31,32,37,38,33,39,26,34,10,27,8,11,24,12,6,28,4,35,22,2,1,21,40,3,42,5,43,23,41,7,36,9,29,25,13,30,44,14,45,46,47,48,15,49,51,50,52,53,55,56,54,57/E:(3,4,5)(51,52)/CRV:49+1,51-1/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;w13;;;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12;s13;s15s25;s16;s17;s26;s27;s28;s29;s31s33;s32;s34s38;s35;s36;s40;s41s42;;s44;;;s46s47;s18s19s20s44;;d15;;s14s46;s15s48;s45;s47;s50d52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;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;s46;s47;s47;s48;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;1.5,2.5981,0;1,-5.1962,0;2,3.4641,0;2,-5.1962,0;15.1603,11.5981,0;15.1603,10.5981,0;7.366,6.0981,0;7.366,5.0981,0;5,3.4641,0;4.5,-9.5263,0;9.9641,14.5981,0;6.5,-5.4019,0;7.5,-4.4019,0;5.5,-4.4019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;2.5,-6.0622,0;14.2942,12.0981,0;14.2942,10.0981,0;8.2321,6.5981,0;4,3.4641,0;4,-8.6603,0;10.8301,14.0981,0;3,-6.9282,0;13.4282,12.5981,0;13.4282,9.5981,0;9.0981,7.0981,0;3.5,-7.7942,0;11.6962,13.5981,0;12.5622,13.0981,0;12.5622,9.0981,0;9.9641,7.5981,0;11.6962,8.5981,0;10.8301,8.0981,0;6.5,-3.4019,0;6.5,-2.4019,0;6.5,3.5981,0;6.5,1.5981,0;6.5,2.5981,0;6.5,-4.4019,0;5.5,-.4019,0;5.5,4.3301,0;7.5,-.4019,0;6.5,4.5981,0;5.5,2.5981,0;6.5,-1.4019,0;6.5,.5981,0;6.5,-.4019,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;1.75,2.1651,0;.75,-5.6292,0;1.75,3.8971,0;2.25,-4.7631,0;15.5933,11.8481,0;15.5933,10.3481,0;6.933,6.3481,0;7.799,4.8481,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;9.7141,14.1651,0;10.2141,15.0311,0;9.5311,14.8481,0;6,-5.4019,0;7,-5.4019,0;6.5,-5.9019,0;7.5,-4.9019,0;7.5,-3.9019,0;8,-4.4019,0;5.5,-3.9019,0;5.5,-4.9019,0;5,-4.4019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.067,-4.5801,0;.933,-4.0801,0;3,3.9641,0;3,2.9641,0;2.067,-6.3122,0;2.933,-5.8122,0;14.0442,11.6651,0;14.5442,12.5311,0;14.0442,10.5311,0;14.5442,9.6651,0;8.4821,6.1651,0;7.9821,7.0311,0;4,3.9641,0;4,2.9641,0;4.433,-8.4103,0;3.567,-8.9103,0;11.0801,14.5311,0;10.5801,13.6651,0;2.567,-7.1782,0;3.433,-6.6782,0;13.1782,12.1651,0;13.6782,13.0311,0;13.1782,10.0311,0;13.6782,9.1651,0;9.3481,6.6651,0;8.8481,7.5311,0;3.933,-7.5442,0;3.067,-8.0442,0;11.9462,14.0311,0;11.4462,13.1651,0;12.3122,12.6651,0;12.8122,13.5311,0;12.3122,9.5311,0;12.8122,8.6651,0;10.2141,7.1651,0;9.7141,8.0311,0;11.4462,9.0311,0;11.9462,8.1651,0;11.0801,7.6651,0;10.5801,8.5311,0;6,-3.4019,0;7,-3.4019,0;7,-2.4019,0;6,-2.4019,0;7,3.5981,0;6,3.5981,0;6,1.5981,0;7,1.5981,0;7,2.5981,0;

Duplicates ChEBI190167_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190167_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190167_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190167_s0.sdf

Formula	C₄₈H₈₄NO₇P
MW	818.17
InChIKey	JRDVRIGVIDMJLK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	142
Number_Heavy_Atoms	57
Number_Rings	0
Number_Bonds	141
Rotat_Bonds	42
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	11.97
logP	13.6176
PSA	101.1
MR	246.272
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-372.63268
PM7_Total_Energy_ev	-9459.48127
PM7_Electronic_Energy_ev	-139065.93381
PM7_Dipole_Debye	16.98791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.295
PM7_LUMO_Energy_ev	-0.808
PM7_COSMO_Area_square_ang	714.59
PM7_COSMO_Volue_cubic_ang	1215.53
PM7_Electron_Affinity_ev	0.808
PM7_Ionization_Energy_ev	8.295
PM7_Energy_Gap_ev	7.487
PM7_Global_Hardness_ev	3.7435
PM7_Global_Softness_ev	0.2671296914652064
PM7_Chemical_Potential_ev	-4.5515
PM7_Electronigativity_ev	4.5515
PM7_Back_Donation_Energy_ev	-0.935875
PM7_Electrophilicity_ev	2.7669496794443704
OPENEYE_Name	[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(1~{Z},11~{Z})-octadeca-1,11-dienoxy]propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OC(COC=CCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCCC/C=CCCCCCCCC/C=COC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C48H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,25-26,29,31,35,37,40,43,47H,6-13,15,18,21,23-24,27-28,30,32-34,36,38-39,41-42,44-46H2,1-5H3
InChI_3D	1S/C48H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,25-26,29,31,35,37,40,43,47H,6-13,15,18,21,23-24,27-28,30,32-34,36,38-39,41-42,44-46H2,1-5H3/p+1/b16-14-,19-17-,22-20-,26-25-,31-29-,37-35-,43-40-/t47-/m1/s1
AuxInfo	1/0/N:16,17,18,19,20,31,32,37,38,33,39,26,34,10,27,8,11,24,12,6,28,4,35,22,2,1,21,40,3,42,5,43,23,41,7,36,9,29,25,13,30,44,14,45,46,47,48,15,49,51,50,52,53,55,56,54,57/E:(3,4,5)(51,52)/CRV:49+1,51-1/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;w13;;;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12;s13;s15s25;s16;s17;s26;s27;s28;s29;s31s33;s32;s34s38;s35;s36;s40;s41s42;;s44;;;s46s47;s18s19s20s44;;d15;;s14s46;s15s48;s45;s47;s50d52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;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;s46;s47;s47;s48;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;1.5,2.5981,0;1,-5.1962,0;2,3.4641,0;2,-5.1962,0;15.1603,11.5981,0;15.1603,10.5981,0;7.366,6.0981,0;7.366,5.0981,0;5,3.4641,0;4.5,-9.5263,0;9.9641,14.5981,0;6.5,-5.4019,0;7.5,-4.4019,0;5.5,-4.4019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;2.5,-6.0622,0;14.2942,12.0981,0;14.2942,10.0981,0;8.2321,6.5981,0;4,3.4641,0;4,-8.6603,0;10.8301,14.0981,0;3,-6.9282,0;13.4282,12.5981,0;13.4282,9.5981,0;9.0981,7.0981,0;3.5,-7.7942,0;11.6962,13.5981,0;12.5622,13.0981,0;12.5622,9.0981,0;9.9641,7.5981,0;11.6962,8.5981,0;10.8301,8.0981,0;6.5,-3.4019,0;6.5,-2.4019,0;6.5,3.5981,0;6.5,1.5981,0;6.5,2.5981,0;6.5,-4.4019,0;5.5,-.4019,0;5.5,4.3301,0;7.5,-.4019,0;6.5,4.5981,0;5.5,2.5981,0;6.5,-1.4019,0;6.5,.5981,0;6.5,-.4019,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;1.75,2.1651,0;.75,-5.6292,0;1.75,3.8971,0;2.25,-4.7631,0;15.5933,11.8481,0;15.5933,10.3481,0;6.933,6.3481,0;7.799,4.8481,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;9.7141,14.1651,0;10.2141,15.0311,0;9.5311,14.8481,0;6,-5.4019,0;7,-5.4019,0;6.5,-5.9019,0;7.5,-4.9019,0;7.5,-3.9019,0;8,-4.4019,0;5.5,-3.9019,0;5.5,-4.9019,0;5,-4.4019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.067,-4.5801,0;.933,-4.0801,0;3,3.9641,0;3,2.9641,0;2.067,-6.3122,0;2.933,-5.8122,0;14.0442,11.6651,0;14.5442,12.5311,0;14.0442,10.5311,0;14.5442,9.6651,0;8.4821,6.1651,0;7.9821,7.0311,0;4,3.9641,0;4,2.9641,0;4.433,-8.4103,0;3.567,-8.9103,0;11.0801,14.5311,0;10.5801,13.6651,0;2.567,-7.1782,0;3.433,-6.6782,0;13.1782,12.1651,0;13.6782,13.0311,0;13.1782,10.0311,0;13.6782,9.1651,0;9.3481,6.6651,0;8.8481,7.5311,0;3.933,-7.5442,0;3.067,-8.0442,0;11.9462,14.0311,0;11.4462,13.1651,0;12.3122,12.6651,0;12.8122,13.5311,0;12.3122,9.5311,0;12.8122,8.6651,0;10.2141,7.1651,0;9.7141,8.0311,0;11.4462,9.0311,0;11.9462,8.1651,0;11.0801,7.6651,0;10.5801,8.5311,0;6,-3.4019,0;7,-3.4019,0;7,-2.4019,0;6,-2.4019,0;7,3.5981,0;6,3.5981,0;6,1.5981,0;7,1.5981,0;7,2.5981,0;
Duplicates	ChEBI190167_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190167_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190167_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190167_s0.sdf