CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190160_s0 (104241)

Formula C₄₈H₈₂NO₈P

MW 832.15

InChIKey UKLQNWOFEZMBHP-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 19

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 -417.63743

PM7_Total_Energy_ev -9728.25537

PM7_Electronic_Energy_ev -143636.74

PM7_Dipole_Debye 17.49396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.029

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 729.44

PM7_COSMO_Volue_cubic_ang 1231.74

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 8.029

PM7_Energy_Gap_ev 7.381

PM7_Global_Hardness_ev 3.6905

PM7_Global_Softness_ev 0.27096599376778213

PM7_Chemical_Potential_ev -4.3385

PM7_Electronigativity_ev 4.3385

PM7_Back_Donation_Energy_ev -0.922625

PM7_Electrophilicity_ev 2.5501398523235332

OPENEYE_Name [(2~{R})-3-[(8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoyl]oxy-2-[(5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

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

Canonical_SMILES CCCCCCCC/C=CC/C=CC/C=C/CCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,26-29,33,35,46H,6-7,9,11-13,15,17-19,24-25,30-32,34,36-45H2,1-5H3

InChI_3D 1S/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,26-29,33,35,46H,6-7,9,11-13,15,17-19,24-25,30-32,34,36-45H2,1-5H3/p+1/b10-8-,16-14-,22-20-,23-21-,28-26-,29-27-,35-33-/t46-/m1/s1

AuxInfo 1/0/N:17,18,19,20,21,27,33,11,38,7,42,23,43,3,40,1,36,22,30,2,14,4,10,24,26,9,6,13,5,29,25,35,8,39,12,41,28,37,34,31,32,44,45,46,47,48,15,16,49,51,52,50,53,54,56,57,55,58/E:(3,4,5)(52,53)/CRV:49+1,52-1/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;;;;s1s2;s3s7;s4s9;s5s8;s6s10;s11s17;s12;s13;s14;s15;s16;s18;s28s32;s29;s30;s31;s33;s35;s36;s37s39;s38;s40s42;;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.5,-5.4019,0;12.366,-5.9019,0;.5,-2.5981,0;11.5,-3.4019,0;1.5,2.5981,0;12.366,-7.9019,0;0,-3.4641,0;10.634,-2.9019,0;2,3.4641,0;13.232,-8.4019,0;9,3.4641,0;10.634,1.0981,0;-2,-3.4641,0;13.232,-16.4019,0;19.5,2.5981,0;18.5,3.5981,0;18.5,1.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;11.5,-4.4019,0;12.366,-6.9019,0;-1,-3.4641,0;10.634,-1.9019,0;3,3.4641,0;13.232,-9.4019,0;8,3.4641,0;10.634,.0981,0;13.232,-15.4019,0;10.634,-.9019,0;4,3.4641,0;13.232,-10.4019,0;7,3.4641,0;13.232,-14.4019,0;5,3.4641,0;13.232,-11.4019,0;6,3.4641,0;13.232,-13.4019,0;13.232,-12.4019,0;17.5,2.5981,0;16.5,2.5981,0;10.5,2.5981,0;12.5,2.5981,0;11.5,2.5981,0;18.5,2.5981,0;14.5,1.5981,0;9.5,4.3301,0;9.7679,1.5981,0;14.5,3.5981,0;9.5,2.5981,0;11.5,1.5981,0;15.5,2.5981,0;13.5,2.5981,0;14.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;11.067,-5.6519,0;12.799,-5.6519,0;1,-2.5981,0;11.933,-3.1519,0;1.75,2.1651,0;11.933,-8.1519,0;.25,-3.8971,0;10.201,-3.1519,0;1.75,3.8971,0;13.6651,-8.1519,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;12.732,-16.4019,0;13.732,-16.4019,0;13.232,-16.9019,0;19.5,2.0981,0;19.5,3.0981,0;20,2.5981,0;19,3.5981,0;18,3.5981,0;18.5,4.0981,0;18,1.5981,0;19,1.5981,0;18.5,1.0981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;12,-4.4019,0;11,-4.4019,0;11.866,-6.9019,0;12.866,-6.9019,0;-1,-2.9641,0;-1,-3.9641,0;11.134,-1.9019,0;10.134,-1.9019,0;3,3.9641,0;3,2.9641,0;12.732,-9.4019,0;13.732,-9.4019,0;8,3.9641,0;8,2.9641,0;10.134,.0981,0;11.134,.0981,0;13.732,-15.4019,0;12.732,-15.4019,0;11.134,-.9019,0;10.134,-.9019,0;4,2.9641,0;4,3.9641,0;12.732,-10.4019,0;13.732,-10.4019,0;7,3.9641,0;7,2.9641,0;13.732,-14.4019,0;12.732,-14.4019,0;5,2.9641,0;5,3.9641,0;12.732,-11.4019,0;13.732,-11.4019,0;6,3.9641,0;6,2.9641,0;13.732,-13.4019,0;12.732,-13.4019,0;12.732,-12.4019,0;13.732,-12.4019,0;17.5,2.0981,0;17.5,3.0981,0;16.5,3.0981,0;16.5,2.0981,0;10.5,3.0981,0;10.5,2.0981,0;12.5,2.0981,0;12.5,3.0981,0;11.5,3.0981,0;

Duplicates ChEBI190160_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190160_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190160_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190160_s0.sdf

Formula	C₄₈H₈₂NO₈P
MW	832.15
InChIKey	UKLQNWOFEZMBHP-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	19
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	-417.63743
PM7_Total_Energy_ev	-9728.25537
PM7_Electronic_Energy_ev	-143636.74
PM7_Dipole_Debye	17.49396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.029
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	729.44
PM7_COSMO_Volue_cubic_ang	1231.74
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	8.029
PM7_Energy_Gap_ev	7.381
PM7_Global_Hardness_ev	3.6905
PM7_Global_Softness_ev	0.27096599376778213
PM7_Chemical_Potential_ev	-4.3385
PM7_Electronigativity_ev	4.3385
PM7_Back_Donation_Energy_ev	-0.922625
PM7_Electrophilicity_ev	2.5501398523235332
OPENEYE_Name	[(2~{R})-3-[(8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoyl]oxy-2-[(5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CC/C=CC/C=C/CCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,26-29,33,35,46H,6-7,9,11-13,15,17-19,24-25,30-32,34,36-45H2,1-5H3
InChI_3D	1S/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,26-29,33,35,46H,6-7,9,11-13,15,17-19,24-25,30-32,34,36-45H2,1-5H3/p+1/b10-8-,16-14-,22-20-,23-21-,28-26-,29-27-,35-33-/t46-/m1/s1
AuxInfo	1/0/N:17,18,19,20,21,27,33,11,38,7,42,23,43,3,40,1,36,22,30,2,14,4,10,24,26,9,6,13,5,29,25,35,8,39,12,41,28,37,34,31,32,44,45,46,47,48,15,16,49,51,52,50,53,54,56,57,55,58/E:(3,4,5)(52,53)/CRV:49+1,52-1/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;;;;s1s2;s3s7;s4s9;s5s8;s6s10;s11s17;s12;s13;s14;s15;s16;s18;s28s32;s29;s30;s31;s33;s35;s36;s37s39;s38;s40s42;;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.5,-5.4019,0;12.366,-5.9019,0;.5,-2.5981,0;11.5,-3.4019,0;1.5,2.5981,0;12.366,-7.9019,0;0,-3.4641,0;10.634,-2.9019,0;2,3.4641,0;13.232,-8.4019,0;9,3.4641,0;10.634,1.0981,0;-2,-3.4641,0;13.232,-16.4019,0;19.5,2.5981,0;18.5,3.5981,0;18.5,1.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;11.5,-4.4019,0;12.366,-6.9019,0;-1,-3.4641,0;10.634,-1.9019,0;3,3.4641,0;13.232,-9.4019,0;8,3.4641,0;10.634,.0981,0;13.232,-15.4019,0;10.634,-.9019,0;4,3.4641,0;13.232,-10.4019,0;7,3.4641,0;13.232,-14.4019,0;5,3.4641,0;13.232,-11.4019,0;6,3.4641,0;13.232,-13.4019,0;13.232,-12.4019,0;17.5,2.5981,0;16.5,2.5981,0;10.5,2.5981,0;12.5,2.5981,0;11.5,2.5981,0;18.5,2.5981,0;14.5,1.5981,0;9.5,4.3301,0;9.7679,1.5981,0;14.5,3.5981,0;9.5,2.5981,0;11.5,1.5981,0;15.5,2.5981,0;13.5,2.5981,0;14.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;11.067,-5.6519,0;12.799,-5.6519,0;1,-2.5981,0;11.933,-3.1519,0;1.75,2.1651,0;11.933,-8.1519,0;.25,-3.8971,0;10.201,-3.1519,0;1.75,3.8971,0;13.6651,-8.1519,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;12.732,-16.4019,0;13.732,-16.4019,0;13.232,-16.9019,0;19.5,2.0981,0;19.5,3.0981,0;20,2.5981,0;19,3.5981,0;18,3.5981,0;18.5,4.0981,0;18,1.5981,0;19,1.5981,0;18.5,1.0981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;12,-4.4019,0;11,-4.4019,0;11.866,-6.9019,0;12.866,-6.9019,0;-1,-2.9641,0;-1,-3.9641,0;11.134,-1.9019,0;10.134,-1.9019,0;3,3.9641,0;3,2.9641,0;12.732,-9.4019,0;13.732,-9.4019,0;8,3.9641,0;8,2.9641,0;10.134,.0981,0;11.134,.0981,0;13.732,-15.4019,0;12.732,-15.4019,0;11.134,-.9019,0;10.134,-.9019,0;4,2.9641,0;4,3.9641,0;12.732,-10.4019,0;13.732,-10.4019,0;7,3.9641,0;7,2.9641,0;13.732,-14.4019,0;12.732,-14.4019,0;5,2.9641,0;5,3.9641,0;12.732,-11.4019,0;13.732,-11.4019,0;6,3.9641,0;6,2.9641,0;13.732,-13.4019,0;12.732,-13.4019,0;12.732,-12.4019,0;13.732,-12.4019,0;17.5,2.0981,0;17.5,3.0981,0;16.5,3.0981,0;16.5,2.0981,0;10.5,3.0981,0;10.5,2.0981,0;12.5,2.0981,0;12.5,3.0981,0;11.5,3.0981,0;
Duplicates	ChEBI190160_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190160_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190160_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190160_s0.sdf