CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194564_s0 (107735)

Formula C₄₈H₈₀NO₈P

MW 830.14

InChIKey SWQNTOGLOMHKPO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 139

Number_Heavy_Atoms 58

Number_Rings 0

Number_Bonds 138

Rotat_Bonds 41

Unbranched_Chain 21

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 10.66

logP 12.5726

PSA 118.17

MR 245.998

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -381.20925

PM7_Total_Energy_ev -9700.25464

PM7_Electronic_Energy_ev -134678.75475

PM7_Dipole_Debye 17.58754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.076

PM7_LUMO_Energy_ev -0.835

PM7_COSMO_Area_square_ang 773.22

PM7_COSMO_Volue_cubic_ang 1207.76

PM7_Electron_Affinity_ev 0.835

PM7_Ionization_Energy_ev 8.076

PM7_Energy_Gap_ev 7.241

PM7_Global_Hardness_ev 3.6205

PM7_Global_Softness_ev 0.2762049440684988

PM7_Chemical_Potential_ev -4.4555

PM7_Electronigativity_ev 4.4555

PM7_Back_Donation_Energy_ev -0.905125

PM7_Electrophilicity_ev 2.7415384960640794

OPENEYE_Name [(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

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

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

InChI 1/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-26,29-32,35,37,46H,6-13,18-19,23,27-28,33-34,36,38-45H2,1-5H3

InChI_3D 1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-26,29-32,35,37,46H,6-13,18-19,23,27-28,33-34,36,38-45H2,1-5H3/p+1/b16-14-,17-15-,22-20-,25-24-,26-21-,31-29-,32-30-,37-35-/t46-/m1/s1

AuxInfo 1/0/N:19,20,21,22,23,36,37,42,43,39,40,32,33,15,16,11,12,27,29,6,8,4,25,2,1,7,24,28,3,10,5,14,26,31,9,38,13,41,30,34,35,44,45,46,47,48,17,18,49,51,52,50,53,54,56,57,55,58/E:(3,4,5)(52,53)/CRV:49+1,52-1/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;w9;w10;w11;w12;;;;;;;;s1s3;s2s4;s5s9;s6s11;s7s10;s8s12;s13;s14;s15;s16;s17;s18s30;s19;s20;s31;s32;s33;s34s38;s36s39;s37s40;;s44;;;s46s47;s21s22s23s44;;d17;d18;;s17s46;s18s48;s45;s47;s50d53s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;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:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;6.5,12.5981,0;5.634,13.0981,0;1.5,2.5981,0;6.5,10.5981,0;1,-5.1962,0;5.634,15.0981,0;2,3.4641,0;7.366,10.0981,0;2,-5.1962,0;4.7679,15.5981,0;7.366,5.0981,0;5,3.4641,0;4.5,-9.5263,0;4.7679,20.5981,0;6.5,-5.4019,0;7.5,-4.4019,0;5.5,-4.4019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;6.5,11.5981,0;5.634,14.0981,0;3,3.4641,0;7.366,9.0981,0;2.5,-6.0622,0;4.7679,16.5981,0;7.366,6.0981,0;4,3.4641,0;4,-8.6603,0;4.7679,19.5981,0;7.366,8.0981,0;3,-6.9282,0;4.7679,17.5981,0;7.366,7.0981,0;3.5,-7.7942,0;4.7679,18.5981,0;6.5,-3.4019,0;6.5,-2.4019,0;6.5,3.5981,0;6.5,1.5981,0;6.5,2.5981,0;6.5,-4.4019,0;5.5,-.4019,0;8.2321,4.5981,0;5.5,4.3301,0;7.5,-.4019,0;6.5,4.5981,0;5.5,2.5981,0;6.5,-1.4019,0;6.5,.5981,0;6.5,-.4019,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;6.933,12.8481,0;5.201,12.8481,0;1.75,2.1651,0;6.067,10.3481,0;.75,-5.6292,0;6.067,15.3481,0;1.75,3.8971,0;7.799,10.3481,0;2.25,-4.7631,0;4.3349,15.3481,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;5.2679,20.5981,0;4.2679,20.5981,0;4.7679,21.0981,0;6,-5.4019,0;7,-5.4019,0;6.5,-5.9019,0;7.5,-4.9019,0;7.5,-3.9019,0;8,-4.4019,0;5.5,-3.9019,0;5.5,-4.9019,0;5,-4.4019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.067,-4.5801,0;.933,-4.0801,0;6,11.5981,0;7,11.5981,0;6.134,14.0981,0;5.134,14.0981,0;3,3.9641,0;3,2.9641,0;6.866,9.0981,0;7.866,9.0981,0;2.067,-6.3122,0;2.933,-5.8122,0;5.2679,16.5981,0;4.2679,16.5981,0;7.866,6.0981,0;6.866,6.0981,0;4,3.9641,0;4,2.9641,0;4.433,-8.4103,0;3.567,-8.9103,0;4.2679,19.5981,0;5.2679,19.5981,0;6.866,8.0981,0;7.866,8.0981,0;2.567,-7.1782,0;3.433,-6.6782,0;5.2679,17.5981,0;4.2679,17.5981,0;7.866,7.0981,0;6.866,7.0981,0;3.933,-7.5442,0;3.067,-8.0442,0;4.2679,18.5981,0;5.2679,18.5981,0;6,-3.4019,0;7,-3.4019,0;7,-2.4019,0;6,-2.4019,0;7,3.5981,0;6,3.5981,0;6,1.5981,0;7,1.5981,0;7,2.5981,0;

Duplicates ChEBI194564_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194564_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194564_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194564_s0.sdf

Formula	C₄₈H₈₀NO₈P
MW	830.14
InChIKey	SWQNTOGLOMHKPO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	139
Number_Heavy_Atoms	58
Number_Rings	0
Number_Bonds	138
Rotat_Bonds	41
Unbranched_Chain	21
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	10.66
logP	12.5726
PSA	118.17
MR	245.998
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-381.20925
PM7_Total_Energy_ev	-9700.25464
PM7_Electronic_Energy_ev	-134678.75475
PM7_Dipole_Debye	17.58754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.076
PM7_LUMO_Energy_ev	-0.835
PM7_COSMO_Area_square_ang	773.22
PM7_COSMO_Volue_cubic_ang	1207.76
PM7_Electron_Affinity_ev	0.835
PM7_Ionization_Energy_ev	8.076
PM7_Energy_Gap_ev	7.241
PM7_Global_Hardness_ev	3.6205
PM7_Global_Softness_ev	0.2762049440684988
PM7_Chemical_Potential_ev	-4.4555
PM7_Electronigativity_ev	4.4555
PM7_Back_Donation_Energy_ev	-0.905125
PM7_Electrophilicity_ev	2.7415384960640794
OPENEYE_Name	[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-26,29-32,35,37,46H,6-13,18-19,23,27-28,33-34,36,38-45H2,1-5H3
InChI_3D	1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-26,29-32,35,37,46H,6-13,18-19,23,27-28,33-34,36,38-45H2,1-5H3/p+1/b16-14-,17-15-,22-20-,25-24-,26-21-,31-29-,32-30-,37-35-/t46-/m1/s1
AuxInfo	1/0/N:19,20,21,22,23,36,37,42,43,39,40,32,33,15,16,11,12,27,29,6,8,4,25,2,1,7,24,28,3,10,5,14,26,31,9,38,13,41,30,34,35,44,45,46,47,48,17,18,49,51,52,50,53,54,56,57,55,58/E:(3,4,5)(52,53)/CRV:49+1,52-1/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;w9;w10;w11;w12;;;;;;;;s1s3;s2s4;s5s9;s6s11;s7s10;s8s12;s13;s14;s15;s16;s17;s18s30;s19;s20;s31;s32;s33;s34s38;s36s39;s37s40;;s44;;;s46s47;s21s22s23s44;;d17;d18;;s17s46;s18s48;s45;s47;s50d53s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;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:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;6.5,12.5981,0;5.634,13.0981,0;1.5,2.5981,0;6.5,10.5981,0;1,-5.1962,0;5.634,15.0981,0;2,3.4641,0;7.366,10.0981,0;2,-5.1962,0;4.7679,15.5981,0;7.366,5.0981,0;5,3.4641,0;4.5,-9.5263,0;4.7679,20.5981,0;6.5,-5.4019,0;7.5,-4.4019,0;5.5,-4.4019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;6.5,11.5981,0;5.634,14.0981,0;3,3.4641,0;7.366,9.0981,0;2.5,-6.0622,0;4.7679,16.5981,0;7.366,6.0981,0;4,3.4641,0;4,-8.6603,0;4.7679,19.5981,0;7.366,8.0981,0;3,-6.9282,0;4.7679,17.5981,0;7.366,7.0981,0;3.5,-7.7942,0;4.7679,18.5981,0;6.5,-3.4019,0;6.5,-2.4019,0;6.5,3.5981,0;6.5,1.5981,0;6.5,2.5981,0;6.5,-4.4019,0;5.5,-.4019,0;8.2321,4.5981,0;5.5,4.3301,0;7.5,-.4019,0;6.5,4.5981,0;5.5,2.5981,0;6.5,-1.4019,0;6.5,.5981,0;6.5,-.4019,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;6.933,12.8481,0;5.201,12.8481,0;1.75,2.1651,0;6.067,10.3481,0;.75,-5.6292,0;6.067,15.3481,0;1.75,3.8971,0;7.799,10.3481,0;2.25,-4.7631,0;4.3349,15.3481,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;5.2679,20.5981,0;4.2679,20.5981,0;4.7679,21.0981,0;6,-5.4019,0;7,-5.4019,0;6.5,-5.9019,0;7.5,-4.9019,0;7.5,-3.9019,0;8,-4.4019,0;5.5,-3.9019,0;5.5,-4.9019,0;5,-4.4019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.067,-4.5801,0;.933,-4.0801,0;6,11.5981,0;7,11.5981,0;6.134,14.0981,0;5.134,14.0981,0;3,3.9641,0;3,2.9641,0;6.866,9.0981,0;7.866,9.0981,0;2.067,-6.3122,0;2.933,-5.8122,0;5.2679,16.5981,0;4.2679,16.5981,0;7.866,6.0981,0;6.866,6.0981,0;4,3.9641,0;4,2.9641,0;4.433,-8.4103,0;3.567,-8.9103,0;4.2679,19.5981,0;5.2679,19.5981,0;6.866,8.0981,0;7.866,8.0981,0;2.567,-7.1782,0;3.433,-6.6782,0;5.2679,17.5981,0;4.2679,17.5981,0;7.866,7.0981,0;6.866,7.0981,0;3.933,-7.5442,0;3.067,-8.0442,0;4.2679,18.5981,0;5.2679,18.5981,0;6,-3.4019,0;7,-3.4019,0;7,-2.4019,0;6,-2.4019,0;7,3.5981,0;6,3.5981,0;6,1.5981,0;7,1.5981,0;7,2.5981,0;
Duplicates	ChEBI194564_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194564_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194564_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194564_s0.sdf