CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188267_s0 (102618)

Formula C₄₈H₈₂NO₈P

MW 832.15

InChIKey QSTSWBKMHLOFSW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 141

Number_Heavy_Atoms 58

Number_Rings 0

Number_Bonds 140

Rotat_Bonds 42

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 11.31

logP 12.7966

PSA 118.17

MR 246.472

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -408.93334

PM7_Total_Energy_ev -9727.92978

PM7_Electronic_Energy_ev -139624.52799

PM7_Dipole_Debye 19.75381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.146

PM7_LUMO_Energy_ev -0.965

PM7_COSMO_Area_square_ang 738.38

PM7_COSMO_Volue_cubic_ang 1228.41

PM7_Electron_Affinity_ev 0.965

PM7_Ionization_Energy_ev 8.146

PM7_Energy_Gap_ev 7.181

PM7_Global_Hardness_ev 3.5905

PM7_Global_Softness_ev 0.27851274195794457

PM7_Chemical_Potential_ev -4.5555

PM7_Electronigativity_ev 4.5555

PM7_Back_Donation_Energy_ev -0.897625

PM7_Electrophilicity_ev 2.8899290140648937

OPENEYE_Name [(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

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

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCC(=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=CCCCCC

InChI 1/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-26,28,30,34,36,46H,6-13,18-19,23,27,29,31-33,35,37-45H2,1-5H3

InChI_3D 1S/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-26,28,30,34,36,46H,6-13,18-19,23,27,29,31-33,35,37-45H2,1-5H3/p+1/b16-14-,17-15-,22-20-,25-24-,26-21-,30-28-,36-34-/t46-/m1/s1

AuxInfo 1/0/N:17,18,19,20,21,33,34,39,40,35,36,28,29,12,13,8,9,25,26,6,10,4,23,2,1,14,22,3,30,5,37,24,41,7,43,11,42,27,38,31,32,44,45,46,47,48,15,16,49,51,52,50,53,54,56,57,55,58/E:(3,4,5)(52,53)/CRV:49+1,52-1/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11;s12;s13;s14;s15s27;s16;s17;s18;s28;s29;s30;s32;s33s35;s34s36;s37;s38;s41s42;;s44;;;s46s47;s19s20s21s44;;d15;d16;;s15s46;s16s48;s45;s47;s50d53s56s57;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;s20;s21;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;7.5,-9.4019,0;7.5,-7.4019,0;2,3.4641,0;2,-5.1962,0;8.366,-9.9019,0;6.634,-6.9019,0;5,3.4641,0;6.634,1.0981,0;4.5,-9.5263,0;8.366,-14.9019,0;15.5,2.5981,0;14.5,3.5981,0;14.5,1.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;7.5,-8.4019,0;3,3.4641,0;2.5,-6.0622,0;8.366,-10.9019,0;6.634,-5.9019,0;4,3.4641,0;6.634,.0981,0;4,-8.6603,0;8.366,-13.9019,0;3,-6.9282,0;8.366,-11.9019,0;6.634,-4.9019,0;6.634,-.9019,0;3.5,-7.7942,0;8.366,-12.9019,0;6.634,-3.9019,0;6.634,-1.9019,0;6.634,-2.9019,0;13.5,2.5981,0;12.5,2.5981,0;6.5,2.5981,0;8.5,2.5981,0;7.5,2.5981,0;14.5,2.5981,0;10.5,1.5981,0;5.5,4.3301,0;5.7679,1.5981,0;10.5,3.5981,0;5.5,2.5981,0;7.5,1.5981,0;11.5,2.5981,0;9.5,2.5981,0;10.5,2.5981,0;.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;7.067,-9.6519,0;7.933,-7.1519,0;1.75,3.8971,0;2.25,-4.7631,0;8.799,-9.6519,0;6.201,-7.1519,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;7.866,-14.9019,0;8.866,-14.9019,0;8.366,-15.4019,0;15.5,2.0981,0;15.5,3.0981,0;16,2.5981,0;15,3.5981,0;14,3.5981,0;14.5,4.0981,0;14,1.5981,0;15,1.5981,0;14.5,1.0981,0;-.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;8,-8.4019,0;7,-8.4019,0;3,3.9641,0;3,2.9641,0;2.067,-6.3122,0;2.933,-5.8122,0;7.866,-10.9019,0;8.866,-10.9019,0;7.134,-5.9019,0;6.134,-5.9019,0;4,3.9641,0;4,2.9641,0;6.134,.0981,0;7.134,.0981,0;4.433,-8.4103,0;3.567,-8.9103,0;8.866,-13.9019,0;7.866,-13.9019,0;2.567,-7.1782,0;3.433,-6.6782,0;7.866,-11.9019,0;8.866,-11.9019,0;7.134,-4.9019,0;6.134,-4.9019,0;6.134,-.9019,0;7.134,-.9019,0;3.933,-7.5442,0;3.067,-8.0442,0;8.866,-12.9019,0;7.866,-12.9019,0;7.134,-3.9019,0;6.134,-3.9019,0;6.134,-1.9019,0;7.134,-1.9019,0;7.134,-2.9019,0;6.134,-2.9019,0;13.5,2.0981,0;13.5,3.0981,0;12.5,3.0981,0;12.5,2.0981,0;6.5,3.0981,0;6.5,2.0981,0;8.5,2.0981,0;8.5,3.0981,0;7.5,3.0981,0;

Duplicates ChEBI188267_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188267_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188267_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188267_s0.sdf

Formula	C₄₈H₈₂NO₈P
MW	832.15
InChIKey	QSTSWBKMHLOFSW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	141
Number_Heavy_Atoms	58
Number_Rings	0
Number_Bonds	140
Rotat_Bonds	42
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	11.31
logP	12.7966
PSA	118.17
MR	246.472
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-408.93334
PM7_Total_Energy_ev	-9727.92978
PM7_Electronic_Energy_ev	-139624.52799
PM7_Dipole_Debye	19.75381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.146
PM7_LUMO_Energy_ev	-0.965
PM7_COSMO_Area_square_ang	738.38
PM7_COSMO_Volue_cubic_ang	1228.41
PM7_Electron_Affinity_ev	0.965
PM7_Ionization_Energy_ev	8.146
PM7_Energy_Gap_ev	7.181
PM7_Global_Hardness_ev	3.5905
PM7_Global_Softness_ev	0.27851274195794457
PM7_Chemical_Potential_ev	-4.5555
PM7_Electronigativity_ev	4.5555
PM7_Back_Donation_Energy_ev	-0.897625
PM7_Electrophilicity_ev	2.8899290140648937
OPENEYE_Name	[(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCC(=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=CCCCCC
InChI	1/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-26,28,30,34,36,46H,6-13,18-19,23,27,29,31-33,35,37-45H2,1-5H3
InChI_3D	1S/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-26,28,30,34,36,46H,6-13,18-19,23,27,29,31-33,35,37-45H2,1-5H3/p+1/b16-14-,17-15-,22-20-,25-24-,26-21-,30-28-,36-34-/t46-/m1/s1
AuxInfo	1/0/N:17,18,19,20,21,33,34,39,40,35,36,28,29,12,13,8,9,25,26,6,10,4,23,2,1,14,22,3,30,5,37,24,41,7,43,11,42,27,38,31,32,44,45,46,47,48,15,16,49,51,52,50,53,54,56,57,55,58/E:(3,4,5)(52,53)/CRV:49+1,52-1/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11;s12;s13;s14;s15s27;s16;s17;s18;s28;s29;s30;s32;s33s35;s34s36;s37;s38;s41s42;;s44;;;s46s47;s19s20s21s44;;d15;d16;;s15s46;s16s48;s45;s47;s50d53s56s57;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;s20;s21;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;7.5,-9.4019,0;7.5,-7.4019,0;2,3.4641,0;2,-5.1962,0;8.366,-9.9019,0;6.634,-6.9019,0;5,3.4641,0;6.634,1.0981,0;4.5,-9.5263,0;8.366,-14.9019,0;15.5,2.5981,0;14.5,3.5981,0;14.5,1.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;7.5,-8.4019,0;3,3.4641,0;2.5,-6.0622,0;8.366,-10.9019,0;6.634,-5.9019,0;4,3.4641,0;6.634,.0981,0;4,-8.6603,0;8.366,-13.9019,0;3,-6.9282,0;8.366,-11.9019,0;6.634,-4.9019,0;6.634,-.9019,0;3.5,-7.7942,0;8.366,-12.9019,0;6.634,-3.9019,0;6.634,-1.9019,0;6.634,-2.9019,0;13.5,2.5981,0;12.5,2.5981,0;6.5,2.5981,0;8.5,2.5981,0;7.5,2.5981,0;14.5,2.5981,0;10.5,1.5981,0;5.5,4.3301,0;5.7679,1.5981,0;10.5,3.5981,0;5.5,2.5981,0;7.5,1.5981,0;11.5,2.5981,0;9.5,2.5981,0;10.5,2.5981,0;.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;7.067,-9.6519,0;7.933,-7.1519,0;1.75,3.8971,0;2.25,-4.7631,0;8.799,-9.6519,0;6.201,-7.1519,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;7.866,-14.9019,0;8.866,-14.9019,0;8.366,-15.4019,0;15.5,2.0981,0;15.5,3.0981,0;16,2.5981,0;15,3.5981,0;14,3.5981,0;14.5,4.0981,0;14,1.5981,0;15,1.5981,0;14.5,1.0981,0;-.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;8,-8.4019,0;7,-8.4019,0;3,3.9641,0;3,2.9641,0;2.067,-6.3122,0;2.933,-5.8122,0;7.866,-10.9019,0;8.866,-10.9019,0;7.134,-5.9019,0;6.134,-5.9019,0;4,3.9641,0;4,2.9641,0;6.134,.0981,0;7.134,.0981,0;4.433,-8.4103,0;3.567,-8.9103,0;8.866,-13.9019,0;7.866,-13.9019,0;2.567,-7.1782,0;3.433,-6.6782,0;7.866,-11.9019,0;8.866,-11.9019,0;7.134,-4.9019,0;6.134,-4.9019,0;6.134,-.9019,0;7.134,-.9019,0;3.933,-7.5442,0;3.067,-8.0442,0;8.866,-12.9019,0;7.866,-12.9019,0;7.134,-3.9019,0;6.134,-3.9019,0;6.134,-1.9019,0;7.134,-1.9019,0;7.134,-2.9019,0;6.134,-2.9019,0;13.5,2.0981,0;13.5,3.0981,0;12.5,3.0981,0;12.5,2.0981,0;6.5,3.0981,0;6.5,2.0981,0;8.5,2.0981,0;8.5,3.0981,0;7.5,3.0981,0;
Duplicates	ChEBI188267_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188267_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188267_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188267_s0.sdf