CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183166_s0_p7 (98022)

Formula C₄₇H₉₀NO₇P

MW 812.2

InChIKey FZPOLSQPUNAZMN-GVPZZKQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 147

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 146

Rotat_Bonds 47

Unbranched_Chain 23

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 14.53

logP 13.8295

PSA 128.74

MR 244.951

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -495.71366

PM7_Total_Energy_ev -9421.91938

PM7_Electronic_Energy_ev -124757.38131

PM7_Dipole_Debye 10.73554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.639

PM7_LUMO_Energy_ev 0.384

PM7_COSMO_Area_square_ang 849.6

PM7_COSMO_Volue_cubic_ang 1164.75

PM7_Electron_Affinity_ev -0.384

PM7_Ionization_Energy_ev 8.639

PM7_Energy_Gap_ev 9.023

PM7_Global_Hardness_ev 4.5115

PM7_Global_Softness_ev 0.2216557685913776

PM7_Chemical_Potential_ev -4.1275

PM7_Electronigativity_ev 4.1275

PM7_Back_Donation_Energy_ev -1.127875

PM7_Electrophilicity_ev 1.888092236506705

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-[(1~{Z},11~{Z})-octadeca-1,11-dienoxy]-3-[(~{Z})-tetracos-15-enoyl]oxy-propyl] phosphate

SMILES C(=CCCCCCCCCC=COC(COC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[NH3+])CCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OCC[NH3+])O)O/C=CCCCCCCCC/C=CCCCCCC

InChI 1/C47H90NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)53-44-46(45-55-56(50,51)54-43-41-48)52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,39,42,46H,3-13,15,18,20-38,40-41,43-45,48H2,1-2H3,(H,50,51)/f/h48H

InChI_3D 1S/C47H90NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)53-44-46(45-55-56(50,51)54-43-41-48)52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,39,42,46H,3-13,15,18,20-38,40-41,43-45,48H2,1-2H3,(H,50,51)/p+1/b16-14-,19-17-,42-39-/t46-/m1/s1

AuxInfo 1/1/N:9,8,17,16,25,24,32,26,33,18,27,10,19,1,12,2,3,11,4,20,13,21,29,35,38,40,28,42,34,41,36,39,30,37,22,31,14,23,5,15,43,6,44,45,46,47,7,48,49,50,51,52,53,54,55,56/E:(50,51)/F:m/E:m/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;;;s1;s2;s3;s4;s5;s7;s8;s9;s10;s12;s11;s13;s14;s15;s16;s17;s18s24;s19;s20;s21;s22;s23;s25;s27s32;s28;s29;s30s34;s31;s35;s37;s38;s39;s40s41;;s43;;;s45s46;s43;d7;;;s6s47;s7s45;s44;s46;d50s51s54s55;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;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;s48;s48;s48;/rC:;-.5,-.866,0;6.5,7.4737,0;7.366,6.9737,0;4,-8.6603,0;5,-8.6603,0;7.366,-7.0263,0;-3,5.1962,0;6.5,15.4737,0;-.5,.866,0;0,-1.7321,0;6.5,8.4737,0;7.366,5.9737,0;3.5,-7.7942,0;7.366,-6.0263,0;-2.5,4.3301,0;6.5,14.4737,0;-1,1.7321,0;6.5,9.4737,0;.5,-2.5981,0;7.366,4.9737,0;3,-6.9282,0;7.366,-5.0263,0;-2,3.4641,0;6.5,13.4737,0;-1.5,2.5981,0;6.5,10.4737,0;1,-3.4641,0;7.366,3.9737,0;2.5,-6.0622,0;7.366,-4.0263,0;6.5,12.4737,0;6.5,11.4737,0;1.5,-4.3301,0;7.366,2.9737,0;2,-5.1962,0;7.366,-3.0263,0;7.366,1.9737,0;7.366,-2.0263,0;7.366,.9737,0;7.366,-1.0263,0;7.366,-.0263,0;6.5,-15.5263,0;6.5,-14.5263,0;6.5,-8.5263,0;6.5,-10.5263,0;6.5,-9.5263,0;6.5,-16.5263,0;8.2321,-7.5263,0;5.5,-12.5263,0;7.5,-12.5263,0;5.5,-9.5263,0;6.5,-7.5263,0;6.5,-13.5263,0;6.5,-11.5263,0;6.5,-12.5263,0;.5,0,0;-1,-.866,0;6.067,7.2237,0;7.799,7.2237,0;3.75,-9.0933,0;5.25,-8.2272,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;7,15.4737,0;6,15.4737,0;6.5,15.9737,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;7,8.4737,0;6,8.4737,0;6.866,5.9737,0;7.866,5.9737,0;3.933,-7.5442,0;3.067,-8.0442,0;7.866,-6.0263,0;6.866,-6.0263,0;-2.933,4.0801,0;-2.067,4.5801,0;6,14.4737,0;7,14.4737,0;-.567,1.9821,0;-1.433,1.4821,0;7,9.4737,0;6,9.4737,0;.067,-2.8481,0;.933,-2.3481,0;6.866,4.9737,0;7.866,4.9737,0;3.433,-6.6782,0;2.567,-7.1782,0;7.866,-5.0263,0;6.866,-5.0263,0;-2.433,3.2141,0;-1.567,3.7141,0;6,13.4737,0;7,13.4737,0;-1.067,2.8481,0;-1.933,2.3481,0;7,10.4737,0;6,10.4737,0;.567,-3.7141,0;1.433,-3.2141,0;6.866,3.9737,0;7.866,3.9737,0;2.933,-5.8122,0;2.067,-6.3122,0;7.866,-4.0263,0;6.866,-4.0263,0;6,12.4737,0;7,12.4737,0;7,11.4737,0;6,11.4737,0;1.067,-4.5801,0;1.933,-4.0801,0;6.866,2.9737,0;7.866,2.9737,0;2.433,-4.9462,0;1.567,-5.4462,0;7.866,-3.0263,0;6.866,-3.0263,0;6.866,1.9737,0;7.866,1.9737,0;7.866,-2.0263,0;6.866,-2.0263,0;6.866,.9737,0;7.866,.9737,0;7.866,-1.0263,0;6.866,-1.0263,0;6.866,-.0263,0;7.866,-.0263,0;6,-15.5263,0;7,-15.5263,0;7,-14.5263,0;6,-14.5263,0;7,-8.5263,0;6,-8.5263,0;6,-10.5263,0;7,-10.5263,0;7,-9.5263,0;6,-16.5263,0;7,-16.5263,0;6.5,-17.0263,0;

Duplicates ChEBI183166_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183166_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183166_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183166_s0_p7.sdf

Formula	C₄₇H₉₀NO₇P
MW	812.2
InChIKey	FZPOLSQPUNAZMN-GVPZZKQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	147
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	146
Rotat_Bonds	47
Unbranched_Chain	23
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	14.53
logP	13.8295
PSA	128.74
MR	244.951
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-495.71366
PM7_Total_Energy_ev	-9421.91938
PM7_Electronic_Energy_ev	-124757.38131
PM7_Dipole_Debye	10.73554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.639
PM7_LUMO_Energy_ev	0.384
PM7_COSMO_Area_square_ang	849.6
PM7_COSMO_Volue_cubic_ang	1164.75
PM7_Electron_Affinity_ev	-0.384
PM7_Ionization_Energy_ev	8.639
PM7_Energy_Gap_ev	9.023
PM7_Global_Hardness_ev	4.5115
PM7_Global_Softness_ev	0.2216557685913776
PM7_Chemical_Potential_ev	-4.1275
PM7_Electronigativity_ev	4.1275
PM7_Back_Donation_Energy_ev	-1.127875
PM7_Electrophilicity_ev	1.888092236506705
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-[(1~{Z},11~{Z})-octadeca-1,11-dienoxy]-3-[(~{Z})-tetracos-15-enoyl]oxy-propyl] phosphate
SMILES	C(=CCCCCCCCCC=COC(COC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[NH3+])CCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OCC[NH3+])O)O/C=CCCCCCCCC/C=CCCCCCC
InChI	1/C47H90NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)53-44-46(45-55-56(50,51)54-43-41-48)52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,39,42,46H,3-13,15,18,20-38,40-41,43-45,48H2,1-2H3,(H,50,51)/f/h48H
InChI_3D	1S/C47H90NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)53-44-46(45-55-56(50,51)54-43-41-48)52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,39,42,46H,3-13,15,18,20-38,40-41,43-45,48H2,1-2H3,(H,50,51)/p+1/b16-14-,19-17-,42-39-/t46-/m1/s1
AuxInfo	1/1/N:9,8,17,16,25,24,32,26,33,18,27,10,19,1,12,2,3,11,4,20,13,21,29,35,38,40,28,42,34,41,36,39,30,37,22,31,14,23,5,15,43,6,44,45,46,47,7,48,49,50,51,52,53,54,55,56/E:(50,51)/F:m/E:m/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;;;s1;s2;s3;s4;s5;s7;s8;s9;s10;s12;s11;s13;s14;s15;s16;s17;s18s24;s19;s20;s21;s22;s23;s25;s27s32;s28;s29;s30s34;s31;s35;s37;s38;s39;s40s41;;s43;;;s45s46;s43;d7;;;s6s47;s7s45;s44;s46;d50s51s54s55;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;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;s48;s48;s48;/rC:;-.5,-.866,0;6.5,7.4737,0;7.366,6.9737,0;4,-8.6603,0;5,-8.6603,0;7.366,-7.0263,0;-3,5.1962,0;6.5,15.4737,0;-.5,.866,0;0,-1.7321,0;6.5,8.4737,0;7.366,5.9737,0;3.5,-7.7942,0;7.366,-6.0263,0;-2.5,4.3301,0;6.5,14.4737,0;-1,1.7321,0;6.5,9.4737,0;.5,-2.5981,0;7.366,4.9737,0;3,-6.9282,0;7.366,-5.0263,0;-2,3.4641,0;6.5,13.4737,0;-1.5,2.5981,0;6.5,10.4737,0;1,-3.4641,0;7.366,3.9737,0;2.5,-6.0622,0;7.366,-4.0263,0;6.5,12.4737,0;6.5,11.4737,0;1.5,-4.3301,0;7.366,2.9737,0;2,-5.1962,0;7.366,-3.0263,0;7.366,1.9737,0;7.366,-2.0263,0;7.366,.9737,0;7.366,-1.0263,0;7.366,-.0263,0;6.5,-15.5263,0;6.5,-14.5263,0;6.5,-8.5263,0;6.5,-10.5263,0;6.5,-9.5263,0;6.5,-16.5263,0;8.2321,-7.5263,0;5.5,-12.5263,0;7.5,-12.5263,0;5.5,-9.5263,0;6.5,-7.5263,0;6.5,-13.5263,0;6.5,-11.5263,0;6.5,-12.5263,0;.5,0,0;-1,-.866,0;6.067,7.2237,0;7.799,7.2237,0;3.75,-9.0933,0;5.25,-8.2272,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;7,15.4737,0;6,15.4737,0;6.5,15.9737,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;7,8.4737,0;6,8.4737,0;6.866,5.9737,0;7.866,5.9737,0;3.933,-7.5442,0;3.067,-8.0442,0;7.866,-6.0263,0;6.866,-6.0263,0;-2.933,4.0801,0;-2.067,4.5801,0;6,14.4737,0;7,14.4737,0;-.567,1.9821,0;-1.433,1.4821,0;7,9.4737,0;6,9.4737,0;.067,-2.8481,0;.933,-2.3481,0;6.866,4.9737,0;7.866,4.9737,0;3.433,-6.6782,0;2.567,-7.1782,0;7.866,-5.0263,0;6.866,-5.0263,0;-2.433,3.2141,0;-1.567,3.7141,0;6,13.4737,0;7,13.4737,0;-1.067,2.8481,0;-1.933,2.3481,0;7,10.4737,0;6,10.4737,0;.567,-3.7141,0;1.433,-3.2141,0;6.866,3.9737,0;7.866,3.9737,0;2.933,-5.8122,0;2.067,-6.3122,0;7.866,-4.0263,0;6.866,-4.0263,0;6,12.4737,0;7,12.4737,0;7,11.4737,0;6,11.4737,0;1.067,-4.5801,0;1.933,-4.0801,0;6.866,2.9737,0;7.866,2.9737,0;2.433,-4.9462,0;1.567,-5.4462,0;7.866,-3.0263,0;6.866,-3.0263,0;6.866,1.9737,0;7.866,1.9737,0;7.866,-2.0263,0;6.866,-2.0263,0;6.866,.9737,0;7.866,.9737,0;7.866,-1.0263,0;6.866,-1.0263,0;6.866,-.0263,0;7.866,-.0263,0;6,-15.5263,0;7,-15.5263,0;7,-14.5263,0;6,-14.5263,0;7,-8.5263,0;6,-8.5263,0;6,-10.5263,0;7,-10.5263,0;7,-9.5263,0;6,-16.5263,0;7,-16.5263,0;6.5,-17.0263,0;
Duplicates	ChEBI183166_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183166_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183166_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183166_s0_p7.sdf