CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190169_s0 (104253)

Formula C₄₈H₈₈NO₇P

MW 822.2

InChIKey VDLGCGQWZPLRIL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 146

Number_Heavy_Atoms 57

Number_Rings 0

Number_Bonds 145

Rotat_Bonds 44

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 13.68

logP 14.0656

PSA 101.1

MR 247.22

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -413.19242

PM7_Total_Energy_ev -9514.7971

PM7_Electronic_Energy_ev -136622.27296

PM7_Dipole_Debye 19.1842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.268

PM7_LUMO_Energy_ev -1.014

PM7_COSMO_Area_square_ang 784.04

PM7_COSMO_Volue_cubic_ang 1204.44

PM7_Electron_Affinity_ev 1.014

PM7_Ionization_Energy_ev 8.268

PM7_Energy_Gap_ev 7.254

PM7_Global_Hardness_ev 3.627

PM7_Global_Softness_ev 0.27570995312930796

PM7_Chemical_Potential_ev -4.641

PM7_Electronigativity_ev 4.641

PM7_Back_Donation_Energy_ev -0.90675

PM7_Electrophilicity_ev 2.969241935483871

OPENEYE_Name [(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-3-[(~{Z})-octadec-1-enoxy]propyl] 2-(trimethylammonio)ethyl phosphate

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

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

InChI 1/C48H88NO7P/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/h14,16,20,22,25-26,29,31,40,43,47H,6-13,15,17-19,21,23-24,27-28,30,32-39,41-42,44-46H2,1-5H3

InChI_3D 1S/C48H88NO7P/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/h14,16,20,22,25-26,29,31,40,43,47H,6-13,15,17-19,21,23-24,27-28,30,32-39,41-42,44-46H2,1-5H3/p+1/b16-14-,22-20-,26-25-,31-29-,43-40-/t47-/m1/s1

AuxInfo 1/0/N:12,13,14,15,16,24,25,30,31,26,34,20,36,7,38,5,40,18,42,3,43,1,41,17,2,4,19,39,6,37,8,35,21,33,27,28,32,22,29,9,23,44,10,45,46,47,48,11,49,51,50,52,53,55,56,54,57/E:(3,4,5)(51,52)/CRV:49+1,51-1/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s11;s12;s13;s20;s21;s22;s23;s24s26;s25;s27s29;s28;s31;s33;s34;s35;s36;s37;s38;s39;s40;s41s42;;s44;;;s46s47;s14s15s16s44;;d11;;s10s46;s11s48;s45;s47;s50d52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;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;s45;s46;s46;s47;s47;s48;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,1.7321,0;10.366,4.366,0;10.366,3.366,0;8,1.7321,0;-.5,-6.0622,0;-3.4904,12.366,0;9.5,-7.134,0;10.5,-6.134,0;8.5,-6.134,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,1.7321,0;9.5,4.866,0;7,1.7321,0;-1,-5.1962,0;-2.6244,11.866,0;-2,-3.4641,0;4,1.7321,0;8.634,5.366,0;6,1.7321,0;-1.5,-4.3301,0;-1.7583,11.366,0;5,1.7321,0;7.768,5.866,0;-.8923,10.866,0;6.9019,6.366,0;-.0263,10.366,0;6.0359,6.866,0;.8398,9.866,0;5.1699,7.366,0;1.7058,9.366,0;4.3039,7.866,0;2.5718,8.866,0;3.4378,8.366,0;9.5,-5.134,0;9.5,-4.134,0;9.5,1.866,0;9.5,-.134,0;9.5,.866,0;9.5,-6.134,0;8.5,-2.134,0;8.5,2.5981,0;10.5,-2.134,0;9.5,2.866,0;8.5,.866,0;9.5,-3.134,0;9.5,-1.134,0;9.5,-2.134,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;-3.5,-1.7321,0;1.75,1.299,0;10.799,4.616,0;10.799,3.116,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-3.7404,11.933,0;-3.2404,12.799,0;-3.9234,12.616,0;9,-7.134,0;10,-7.134,0;9.5,-7.634,0;10.5,-6.634,0;10.5,-5.634,0;11,-6.134,0;8.5,-5.634,0;8.5,-6.634,0;8,-6.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,1.2321,0;3,2.2321,0;9.25,4.433,0;9.75,5.299,0;7,2.2321,0;7,1.2321,0;-1.433,-5.4462,0;-.567,-4.9462,0;-2.3744,12.299,0;-2.8744,11.433,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,1.2321,0;4,2.2321,0;8.384,4.933,0;8.884,5.799,0;6,2.2321,0;6,1.2321,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-1.5083,11.799,0;-2.0083,10.933,0;5,1.2321,0;5,2.2321,0;7.518,5.433,0;8.018,6.299,0;-.6423,11.299,0;-1.1423,10.433,0;6.6519,5.933,0;7.1519,6.799,0;.2237,10.799,0;-.2763,9.933,0;5.7859,6.433,0;6.2859,7.299,0;1.0898,10.299,0;.5898,9.433,0;4.9199,6.933,0;5.4199,7.799,0;1.9558,9.799,0;1.4558,8.933,0;4.0539,7.433,0;4.5539,8.299,0;2.8218,9.299,0;2.3218,8.433,0;3.1878,7.933,0;3.6878,8.799,0;9,-5.134,0;10,-5.134,0;10,-4.134,0;9,-4.134,0;10,1.866,0;9,1.866,0;9,-.134,0;10,-.134,0;10,.866,0;

Duplicates ChEBI190169_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190169_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190169_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190169_s0.sdf

Formula	C₄₈H₈₈NO₇P
MW	822.2
InChIKey	VDLGCGQWZPLRIL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	146
Number_Heavy_Atoms	57
Number_Rings	0
Number_Bonds	145
Rotat_Bonds	44
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	13.68
logP	14.0656
PSA	101.1
MR	247.22
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-413.19242
PM7_Total_Energy_ev	-9514.7971
PM7_Electronic_Energy_ev	-136622.27296
PM7_Dipole_Debye	19.1842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.268
PM7_LUMO_Energy_ev	-1.014
PM7_COSMO_Area_square_ang	784.04
PM7_COSMO_Volue_cubic_ang	1204.44
PM7_Electron_Affinity_ev	1.014
PM7_Ionization_Energy_ev	8.268
PM7_Energy_Gap_ev	7.254
PM7_Global_Hardness_ev	3.627
PM7_Global_Softness_ev	0.27570995312930796
PM7_Chemical_Potential_ev	-4.641
PM7_Electronigativity_ev	4.641
PM7_Back_Donation_Energy_ev	-0.90675
PM7_Electrophilicity_ev	2.969241935483871
OPENEYE_Name	[(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-3-[(~{Z})-octadec-1-enoxy]propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C48H88NO7P/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/h14,16,20,22,25-26,29,31,40,43,47H,6-13,15,17-19,21,23-24,27-28,30,32-39,41-42,44-46H2,1-5H3
InChI_3D	1S/C48H88NO7P/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/h14,16,20,22,25-26,29,31,40,43,47H,6-13,15,17-19,21,23-24,27-28,30,32-39,41-42,44-46H2,1-5H3/p+1/b16-14-,22-20-,26-25-,31-29-,43-40-/t47-/m1/s1
AuxInfo	1/0/N:12,13,14,15,16,24,25,30,31,26,34,20,36,7,38,5,40,18,42,3,43,1,41,17,2,4,19,39,6,37,8,35,21,33,27,28,32,22,29,9,23,44,10,45,46,47,48,11,49,51,50,52,53,55,56,54,57/E:(3,4,5)(51,52)/CRV:49+1,51-1/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s11;s12;s13;s20;s21;s22;s23;s24s26;s25;s27s29;s28;s31;s33;s34;s35;s36;s37;s38;s39;s40;s41s42;;s44;;;s46s47;s14s15s16s44;;d11;;s10s46;s11s48;s45;s47;s50d52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;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;s45;s46;s46;s47;s47;s48;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,1.7321,0;10.366,4.366,0;10.366,3.366,0;8,1.7321,0;-.5,-6.0622,0;-3.4904,12.366,0;9.5,-7.134,0;10.5,-6.134,0;8.5,-6.134,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,1.7321,0;9.5,4.866,0;7,1.7321,0;-1,-5.1962,0;-2.6244,11.866,0;-2,-3.4641,0;4,1.7321,0;8.634,5.366,0;6,1.7321,0;-1.5,-4.3301,0;-1.7583,11.366,0;5,1.7321,0;7.768,5.866,0;-.8923,10.866,0;6.9019,6.366,0;-.0263,10.366,0;6.0359,6.866,0;.8398,9.866,0;5.1699,7.366,0;1.7058,9.366,0;4.3039,7.866,0;2.5718,8.866,0;3.4378,8.366,0;9.5,-5.134,0;9.5,-4.134,0;9.5,1.866,0;9.5,-.134,0;9.5,.866,0;9.5,-6.134,0;8.5,-2.134,0;8.5,2.5981,0;10.5,-2.134,0;9.5,2.866,0;8.5,.866,0;9.5,-3.134,0;9.5,-1.134,0;9.5,-2.134,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;-3.5,-1.7321,0;1.75,1.299,0;10.799,4.616,0;10.799,3.116,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-3.7404,11.933,0;-3.2404,12.799,0;-3.9234,12.616,0;9,-7.134,0;10,-7.134,0;9.5,-7.634,0;10.5,-6.634,0;10.5,-5.634,0;11,-6.134,0;8.5,-5.634,0;8.5,-6.634,0;8,-6.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,1.2321,0;3,2.2321,0;9.25,4.433,0;9.75,5.299,0;7,2.2321,0;7,1.2321,0;-1.433,-5.4462,0;-.567,-4.9462,0;-2.3744,12.299,0;-2.8744,11.433,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,1.2321,0;4,2.2321,0;8.384,4.933,0;8.884,5.799,0;6,2.2321,0;6,1.2321,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-1.5083,11.799,0;-2.0083,10.933,0;5,1.2321,0;5,2.2321,0;7.518,5.433,0;8.018,6.299,0;-.6423,11.299,0;-1.1423,10.433,0;6.6519,5.933,0;7.1519,6.799,0;.2237,10.799,0;-.2763,9.933,0;5.7859,6.433,0;6.2859,7.299,0;1.0898,10.299,0;.5898,9.433,0;4.9199,6.933,0;5.4199,7.799,0;1.9558,9.799,0;1.4558,8.933,0;4.0539,7.433,0;4.5539,8.299,0;2.8218,9.299,0;2.3218,8.433,0;3.1878,7.933,0;3.6878,8.799,0;9,-5.134,0;10,-5.134,0;10,-4.134,0;9,-4.134,0;10,1.866,0;9,1.866,0;9,-.134,0;10,-.134,0;10,.866,0;
Duplicates	ChEBI190169_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190169_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190169_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190169_s0.sdf