CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184615_s0_p7 (99316)

Formula C₄₆H₈₆NO₈P

MW 812.16

InChIKey AFYFLMDIXJQARK-SSTUQHAPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 143

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 142

Rotat_Bonds 46

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 13.39

logP 12.1796

PSA 134.78

MR 240.439

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -517.82203

PM7_Total_Energy_ev -9539.7131

PM7_Electronic_Energy_ev -137632.63303

PM7_Dipole_Debye 10.28732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev 0.284

PM7_COSMO_Area_square_ang 746.42

PM7_COSMO_Volue_cubic_ang 1200.2

PM7_Electron_Affinity_ev -0.284

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 9.508

PM7_Global_Hardness_ev 4.754

PM7_Global_Softness_ev 0.2103491796381994

PM7_Chemical_Potential_ev -4.47

PM7_Electronigativity_ev 4.47

PM7_Back_Donation_Energy_ev -1.1885

PM7_Electrophilicity_ev 2.1014829617164494

OPENEYE_Name [(2~{S})-3-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] 2-(methylammonio)ethyl phosphate

SMILES C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH2+]C)OC(=O)CCCCCCCC=CCCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCC[NH2+]C)O)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC

InChI 1/C46H86NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-27-24-19-17-15-13-11-9-7-5-2/h12,14,18-20,24,44,47H,4-11,13,15-17,21-23,25-43H2,1-3H3,(H,50,51)/f/h47H

InChI_3D 1S/C46H86NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-27-24-19-17-15-13-11-9-7-5-2/h12,14,18-20,24,44,47H,4-11,13,15-17,21-23,25-43H2,1-3H3,(H,50,51)/p+1/b14-12-,20-18-,24-19-/t44-/m0/s1

AuxInfo 1/1/N:9,10,11,19,20,27,28,21,34,13,37,3,31,1,24,12,16,2,6,4,14,22,29,5,35,39,15,41,23,40,30,38,36,32,33,25,26,17,18,42,43,44,45,46,7,8,47,48,49,50,51,52,54,55,53,56/E:(50,51)/F:m/E:m/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19s21;s20;s22;s23;s24;s25;s26;s28;s29;s30s33;s31s34;s32;s35;s38;s39s40;;s42;;;s44s45;s11s42;d7;d8;;;s7s44;s8s46;s43;s45;d50s51s54s55;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;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;s47;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;13.134,-7.7679,0;14,-8.2679,0;11.5,2.5981,0;13.134,.2321,0;2,-5.1962,0;14,-16.2679,0;22,1.7321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;13.134,-6.7679,0;14,-9.2679,0;10.5,2.5981,0;13.134,-.7679,0;1.5,-4.3301,0;14,-15.2679,0;.5,-2.5981,0;1.5,2.5981,0;13.134,-5.7679,0;14,-10.2679,0;9.5,2.5981,0;13.134,-1.7679,0;1,-3.4641,0;14,-14.2679,0;2.5,2.5981,0;13.134,-4.7679,0;14,-11.2679,0;8.5,2.5981,0;13.134,-2.7679,0;14,-13.2679,0;3.5,2.5981,0;13.134,-3.7679,0;14,-12.2679,0;7.5,2.5981,0;4.5,2.5981,0;6.5,2.5981,0;5.5,2.5981,0;20,1.7321,0;19,1.7321,0;13,1.7321,0;15,1.7321,0;14,1.7321,0;21,1.7321,0;12,3.4641,0;12.268,.7321,0;17,.7321,0;17,2.7321,0;12,1.7321,0;14,.7321,0;18,1.7321,0;16,1.7321,0;17,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;12.701,-8.0179,0;14.433,-8.0179,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;13.5,-16.2679,0;14.5,-16.2679,0;14,-16.7679,0;22,1.2321,0;22,2.2321,0;22.5,1.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;13.634,-6.7679,0;12.634,-6.7679,0;13.5,-9.2679,0;14.5,-9.2679,0;10.5,3.0981,0;10.5,2.0981,0;12.634,-.7679,0;13.634,-.7679,0;1.933,-4.0801,0;1.067,-4.5801,0;14.5,-15.2679,0;13.5,-15.2679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;13.634,-5.7679,0;12.634,-5.7679,0;13.5,-10.2679,0;14.5,-10.2679,0;9.5,3.0981,0;9.5,2.0981,0;12.634,-1.7679,0;13.634,-1.7679,0;1.433,-3.2141,0;.567,-3.7141,0;14.5,-14.2679,0;13.5,-14.2679,0;2.5,2.0981,0;2.5,3.0981,0;13.634,-4.7679,0;12.634,-4.7679,0;13.5,-11.2679,0;14.5,-11.2679,0;8.5,3.0981,0;8.5,2.0981,0;12.634,-2.7679,0;13.634,-2.7679,0;14.5,-13.2679,0;13.5,-13.2679,0;3.5,2.0981,0;3.5,3.0981,0;13.634,-3.7679,0;12.634,-3.7679,0;13.5,-12.2679,0;14.5,-12.2679,0;7.5,3.0981,0;7.5,2.0981,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;5.5,2.0981,0;5.5,3.0981,0;20,1.2321,0;20,2.2321,0;19,2.2321,0;19,1.2321,0;13,2.2321,0;13,1.2321,0;15,1.2321,0;15,2.2321,0;14,2.2321,0;21,2.2321,0;21,1.2321,0;

Duplicates ChEBI184615_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184615_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184615_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184615_s0_p7.sdf

Formula	C₄₆H₈₆NO₈P
MW	812.16
InChIKey	AFYFLMDIXJQARK-SSTUQHAPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	143
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	142
Rotat_Bonds	46
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	13.39
logP	12.1796
PSA	134.78
MR	240.439
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-517.82203
PM7_Total_Energy_ev	-9539.7131
PM7_Electronic_Energy_ev	-137632.63303
PM7_Dipole_Debye	10.28732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	0.284
PM7_COSMO_Area_square_ang	746.42
PM7_COSMO_Volue_cubic_ang	1200.2
PM7_Electron_Affinity_ev	-0.284
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	9.508
PM7_Global_Hardness_ev	4.754
PM7_Global_Softness_ev	0.2103491796381994
PM7_Chemical_Potential_ev	-4.47
PM7_Electronigativity_ev	4.47
PM7_Back_Donation_Energy_ev	-1.1885
PM7_Electrophilicity_ev	2.1014829617164494
OPENEYE_Name	[(2~{S})-3-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] 2-(methylammonio)ethyl phosphate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH2+]C)OC(=O)CCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCC[NH2+]C)O)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC
InChI	1/C46H86NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-27-24-19-17-15-13-11-9-7-5-2/h12,14,18-20,24,44,47H,4-11,13,15-17,21-23,25-43H2,1-3H3,(H,50,51)/f/h47H
InChI_3D	1S/C46H86NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-27-24-19-17-15-13-11-9-7-5-2/h12,14,18-20,24,44,47H,4-11,13,15-17,21-23,25-43H2,1-3H3,(H,50,51)/p+1/b14-12-,20-18-,24-19-/t44-/m0/s1
AuxInfo	1/1/N:9,10,11,19,20,27,28,21,34,13,37,3,31,1,24,12,16,2,6,4,14,22,29,5,35,39,15,41,23,40,30,38,36,32,33,25,26,17,18,42,43,44,45,46,7,8,47,48,49,50,51,52,54,55,53,56/E:(50,51)/F:m/E:m/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19s21;s20;s22;s23;s24;s25;s26;s28;s29;s30s33;s31s34;s32;s35;s38;s39s40;;s42;;;s44s45;s11s42;d7;d8;;;s7s44;s8s46;s43;s45;d50s51s54s55;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;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;s47;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;13.134,-7.7679,0;14,-8.2679,0;11.5,2.5981,0;13.134,.2321,0;2,-5.1962,0;14,-16.2679,0;22,1.7321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;13.134,-6.7679,0;14,-9.2679,0;10.5,2.5981,0;13.134,-.7679,0;1.5,-4.3301,0;14,-15.2679,0;.5,-2.5981,0;1.5,2.5981,0;13.134,-5.7679,0;14,-10.2679,0;9.5,2.5981,0;13.134,-1.7679,0;1,-3.4641,0;14,-14.2679,0;2.5,2.5981,0;13.134,-4.7679,0;14,-11.2679,0;8.5,2.5981,0;13.134,-2.7679,0;14,-13.2679,0;3.5,2.5981,0;13.134,-3.7679,0;14,-12.2679,0;7.5,2.5981,0;4.5,2.5981,0;6.5,2.5981,0;5.5,2.5981,0;20,1.7321,0;19,1.7321,0;13,1.7321,0;15,1.7321,0;14,1.7321,0;21,1.7321,0;12,3.4641,0;12.268,.7321,0;17,.7321,0;17,2.7321,0;12,1.7321,0;14,.7321,0;18,1.7321,0;16,1.7321,0;17,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;12.701,-8.0179,0;14.433,-8.0179,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;13.5,-16.2679,0;14.5,-16.2679,0;14,-16.7679,0;22,1.2321,0;22,2.2321,0;22.5,1.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;13.634,-6.7679,0;12.634,-6.7679,0;13.5,-9.2679,0;14.5,-9.2679,0;10.5,3.0981,0;10.5,2.0981,0;12.634,-.7679,0;13.634,-.7679,0;1.933,-4.0801,0;1.067,-4.5801,0;14.5,-15.2679,0;13.5,-15.2679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;13.634,-5.7679,0;12.634,-5.7679,0;13.5,-10.2679,0;14.5,-10.2679,0;9.5,3.0981,0;9.5,2.0981,0;12.634,-1.7679,0;13.634,-1.7679,0;1.433,-3.2141,0;.567,-3.7141,0;14.5,-14.2679,0;13.5,-14.2679,0;2.5,2.0981,0;2.5,3.0981,0;13.634,-4.7679,0;12.634,-4.7679,0;13.5,-11.2679,0;14.5,-11.2679,0;8.5,3.0981,0;8.5,2.0981,0;12.634,-2.7679,0;13.634,-2.7679,0;14.5,-13.2679,0;13.5,-13.2679,0;3.5,2.0981,0;3.5,3.0981,0;13.634,-3.7679,0;12.634,-3.7679,0;13.5,-12.2679,0;14.5,-12.2679,0;7.5,3.0981,0;7.5,2.0981,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;5.5,2.0981,0;5.5,3.0981,0;20,1.2321,0;20,2.2321,0;19,2.2321,0;19,1.2321,0;13,2.2321,0;13,1.2321,0;15,1.2321,0;15,2.2321,0;14,2.2321,0;21,2.2321,0;21,1.2321,0;
Duplicates	ChEBI184615_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184615_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184615_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184615_s0_p7.sdf