CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191097_s0 (104957)

Formula C₄₆H₈₂NO₈P

MW 808.13

InChIKey CPHSPOUQKLVKAX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 139

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 138

Rotat_Bonds 42

Unbranched_Chain 20

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 11.09

logP 12.0322

PSA 121.33

MR 238.294

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -427.16208

PM7_Total_Energy_ev -9482.33736

PM7_Electronic_Energy_ev -137571.03742

PM7_Dipole_Debye 18.81456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.267

PM7_LUMO_Energy_ev -1.083

PM7_COSMO_Area_square_ang 704.91

PM7_COSMO_Volue_cubic_ang 1155.87

PM7_Electron_Affinity_ev 1.083

PM7_Ionization_Energy_ev 8.267

PM7_Energy_Gap_ev 7.184

PM7_Global_Hardness_ev 3.592

PM7_Global_Softness_ev 0.27839643652561247

PM7_Chemical_Potential_ev -4.675

PM7_Electronigativity_ev 4.675

PM7_Back_Donation_Energy_ev -0.898

PM7_Electrophilicity_ev 3.0422640590200447

OPENEYE_Name [(2~{S})-2-[(5~{Z},8~{R},9~{E},11~{Z},14~{Z},17~{Z})-8-hydroxyicosa-5,9,11,14,17-pentaenoyl]oxy-3-[(~{Z})-octadec-1-enoxy]propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCC=CCC=CCC)C=CC(CC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)O

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

InChI 1/C46H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-31-35-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-34-30-29-33-37-44(48)36-32-28-26-24-17-15-13-11-9-7-2/h9,11,15,17,26,28-29,32-33,35-36,40,44-45,48H,6-8,10,12-14,16,18-25,27,30-31,34,37-39,41-43H2,1-5H3

InChI_3D 1S/C46H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-31-35-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-34-30-29-33-37-44(48)36-32-28-26-24-17-15-13-11-9-7-2/h9,11,15,17,26,28-29,32-33,35-36,40,44-45,48H,6-8,10,12-14,16,18-25,27,30-31,34,37-39,41-43H2,1-5H3/p+1/b11-9-,17-15-,28-26-,33-29-,36-32+,40-35-/t44-,45-/m0/s1

AuxInfo 1/0/N:15,14,16,17,18,26,21,29,8,31,7,33,20,35,6,37,5,39,40,38,36,34,32,19,30,3,28,1,9,22,24,2,10,27,11,4,23,25,41,12,42,43,44,45,46,13,47,51,49,48,50,52,54,55,53,56/E:(3,4,5)(50,51)/CRV:47+1,50-1/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;w9;;w11;;;;;;;s3s5;s6s7;s8s14;s9;s10;s11;s13;s15;s22s25;s24;s26;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;;s41;;;s4s23;s43s44;s16s17s18s41;;d13;;s45;s12s43;s13s46;s42;s44;s48d50s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;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;s46;s51;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;0,3.4641,0;1,5.1962,0;.5,6.0622,0;3.5,-.866,0;3,-1.7321,0;9.866,1.768,0;9.866,.768,0;7.5,-.866,0;1.5,7.7942,0;23.7224,9.7679,0;9,-9.732,0;8,-8.732,0;10,-8.732,0;0,1.7321,0;.5,4.3301,0;1,6.9282,0;4.5,-.866,0;2,-1.7321,0;10.732,2.268,0;6.5,-.866,0;22.8564,9.2679,0;5.5,-.866,0;11.5981,2.768,0;21.9904,8.7679,0;12.4641,3.268,0;21.1244,8.2679,0;13.3301,3.768,0;20.2583,7.7679,0;14.1962,4.268,0;19.3923,7.2679,0;15.0622,4.768,0;18.5263,6.7679,0;15.9282,5.268,0;17.6603,6.2679,0;16.7942,5.7679,0;9,-7.732,0;9,-6.732,0;9,-.732,0;9,-2.732,0;1,-1.7321,0;9,-1.732,0;9,-8.732,0;10,-4.732,0;8,0,0;8,-4.732,0;1,-2.7321,0;9,.268,0;8,-1.7321,0;9,-5.732,0;9,-3.732,0;9,-4.732,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;1,2.5981,0;-.5,3.4641,0;1.5,5.1962,0;0,6.0622,0;3.25,-.433,0;3.25,-2.1651,0;9.433,2.018,0;10.299,.518,0;1.933,7.5442,0;1.067,8.0442,0;1.75,8.2272,0;23.9724,9.3349,0;23.4724,10.201,0;24.1555,10.0179,0;9.5,-9.732,0;8.5,-9.732,0;9,-10.232,0;8,-9.232,0;8,-8.232,0;7.5,-8.732,0;10,-8.232,0;10,-9.232,0;10.5,-8.732,0;.433,1.4821,0;-.433,1.9821,0;.933,4.0801,0;.067,4.5801,0;1.433,6.6782,0;.567,7.1782,0;4.5,-1.366,0;4.5,-.366,0;2,-1.2321,0;2,-2.2321,0;10.482,2.701,0;10.982,1.8349,0;6.5,-.366,0;6.5,-1.366,0;22.6064,9.701,0;23.1064,8.8349,0;5.5,-1.366,0;5.5,-.366,0;11.3481,3.201,0;11.8481,2.3349,0;21.7404,9.201,0;22.2404,8.3349,0;12.2141,3.701,0;12.7141,2.8349,0;20.8744,8.701,0;21.3744,7.8349,0;13.0801,4.201,0;13.5801,3.3349,0;20.0083,8.201,0;20.5083,7.3349,0;13.9462,4.701,0;14.4462,3.8349,0;19.1423,7.701,0;19.6423,6.8349,0;14.8122,5.201,0;15.3122,4.3349,0;18.2763,7.201,0;18.7763,6.3349,0;15.6782,5.701,0;16.1782,4.8349,0;17.9103,5.8349,0;17.4103,6.701,0;16.5442,6.201,0;17.0442,5.3349,0;9.5,-7.732,0;8.5,-7.732,0;8.5,-6.732,0;9.5,-6.732,0;9.5,-.732,0;8.5,-.7321,0;9.5,-2.732,0;8.5,-2.7321,0;1,-1.2321,0;9.5,-1.732,0;.567,-2.9821,0;

Duplicates ChEBI191097_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191097_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191097_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191097_s0.sdf

Formula	C₄₆H₈₂NO₈P
MW	808.13
InChIKey	CPHSPOUQKLVKAX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	139
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	138
Rotat_Bonds	42
Unbranched_Chain	20
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	11.09
logP	12.0322
PSA	121.33
MR	238.294
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-427.16208
PM7_Total_Energy_ev	-9482.33736
PM7_Electronic_Energy_ev	-137571.03742
PM7_Dipole_Debye	18.81456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.267
PM7_LUMO_Energy_ev	-1.083
PM7_COSMO_Area_square_ang	704.91
PM7_COSMO_Volue_cubic_ang	1155.87
PM7_Electron_Affinity_ev	1.083
PM7_Ionization_Energy_ev	8.267
PM7_Energy_Gap_ev	7.184
PM7_Global_Hardness_ev	3.592
PM7_Global_Softness_ev	0.27839643652561247
PM7_Chemical_Potential_ev	-4.675
PM7_Electronigativity_ev	4.675
PM7_Back_Donation_Energy_ev	-0.898
PM7_Electrophilicity_ev	3.0422640590200447
OPENEYE_Name	[(2~{S})-2-[(5~{Z},8~{R},9~{E},11~{Z},14~{Z},17~{Z})-8-hydroxyicosa-5,9,11,14,17-pentaenoyl]oxy-3-[(~{Z})-octadec-1-enoxy]propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCC=CCC)C=CC(CC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)O
Canonical_SMILES	CCCCCCCCCCCCCCCC/C=COC[C@H](OC(=O)CCC/C=CC[C@H](/C=C/C=CC/C=CC/C=CCC)O)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C46H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-31-35-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-34-30-29-33-37-44(48)36-32-28-26-24-17-15-13-11-9-7-2/h9,11,15,17,26,28-29,32-33,35-36,40,44-45,48H,6-8,10,12-14,16,18-25,27,30-31,34,37-39,41-43H2,1-5H3
InChI_3D	1S/C46H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-31-35-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-34-30-29-33-37-44(48)36-32-28-26-24-17-15-13-11-9-7-2/h9,11,15,17,26,28-29,32-33,35-36,40,44-45,48H,6-8,10,12-14,16,18-25,27,30-31,34,37-39,41-43H2,1-5H3/p+1/b11-9-,17-15-,28-26-,33-29-,36-32+,40-35-/t44-,45-/m0/s1
AuxInfo	1/0/N:15,14,16,17,18,26,21,29,8,31,7,33,20,35,6,37,5,39,40,38,36,34,32,19,30,3,28,1,9,22,24,2,10,27,11,4,23,25,41,12,42,43,44,45,46,13,47,51,49,48,50,52,54,55,53,56/E:(3,4,5)(50,51)/CRV:47+1,50-1/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;w9;;w11;;;;;;;s3s5;s6s7;s8s14;s9;s10;s11;s13;s15;s22s25;s24;s26;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;;s41;;;s4s23;s43s44;s16s17s18s41;;d13;;s45;s12s43;s13s46;s42;s44;s48d50s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;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;s46;s51;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;0,3.4641,0;1,5.1962,0;.5,6.0622,0;3.5,-.866,0;3,-1.7321,0;9.866,1.768,0;9.866,.768,0;7.5,-.866,0;1.5,7.7942,0;23.7224,9.7679,0;9,-9.732,0;8,-8.732,0;10,-8.732,0;0,1.7321,0;.5,4.3301,0;1,6.9282,0;4.5,-.866,0;2,-1.7321,0;10.732,2.268,0;6.5,-.866,0;22.8564,9.2679,0;5.5,-.866,0;11.5981,2.768,0;21.9904,8.7679,0;12.4641,3.268,0;21.1244,8.2679,0;13.3301,3.768,0;20.2583,7.7679,0;14.1962,4.268,0;19.3923,7.2679,0;15.0622,4.768,0;18.5263,6.7679,0;15.9282,5.268,0;17.6603,6.2679,0;16.7942,5.7679,0;9,-7.732,0;9,-6.732,0;9,-.732,0;9,-2.732,0;1,-1.7321,0;9,-1.732,0;9,-8.732,0;10,-4.732,0;8,0,0;8,-4.732,0;1,-2.7321,0;9,.268,0;8,-1.7321,0;9,-5.732,0;9,-3.732,0;9,-4.732,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;1,2.5981,0;-.5,3.4641,0;1.5,5.1962,0;0,6.0622,0;3.25,-.433,0;3.25,-2.1651,0;9.433,2.018,0;10.299,.518,0;1.933,7.5442,0;1.067,8.0442,0;1.75,8.2272,0;23.9724,9.3349,0;23.4724,10.201,0;24.1555,10.0179,0;9.5,-9.732,0;8.5,-9.732,0;9,-10.232,0;8,-9.232,0;8,-8.232,0;7.5,-8.732,0;10,-8.232,0;10,-9.232,0;10.5,-8.732,0;.433,1.4821,0;-.433,1.9821,0;.933,4.0801,0;.067,4.5801,0;1.433,6.6782,0;.567,7.1782,0;4.5,-1.366,0;4.5,-.366,0;2,-1.2321,0;2,-2.2321,0;10.482,2.701,0;10.982,1.8349,0;6.5,-.366,0;6.5,-1.366,0;22.6064,9.701,0;23.1064,8.8349,0;5.5,-1.366,0;5.5,-.366,0;11.3481,3.201,0;11.8481,2.3349,0;21.7404,9.201,0;22.2404,8.3349,0;12.2141,3.701,0;12.7141,2.8349,0;20.8744,8.701,0;21.3744,7.8349,0;13.0801,4.201,0;13.5801,3.3349,0;20.0083,8.201,0;20.5083,7.3349,0;13.9462,4.701,0;14.4462,3.8349,0;19.1423,7.701,0;19.6423,6.8349,0;14.8122,5.201,0;15.3122,4.3349,0;18.2763,7.201,0;18.7763,6.3349,0;15.6782,5.701,0;16.1782,4.8349,0;17.9103,5.8349,0;17.4103,6.701,0;16.5442,6.201,0;17.0442,5.3349,0;9.5,-7.732,0;8.5,-7.732,0;8.5,-6.732,0;9.5,-6.732,0;9.5,-.732,0;8.5,-.7321,0;9.5,-2.732,0;8.5,-2.7321,0;1,-1.2321,0;9.5,-1.732,0;.567,-2.9821,0;
Duplicates	ChEBI191097_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191097_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191097_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191097_s0.sdf