CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189607_s0_p0 (103800)

Formula C₄₄H₇₈NO₈P

MW 780.08

InChIKey HPAXVMXRAJWGNR-GVPZZKQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 131

Rotat_Bonds 42

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 11.76

logP 12.8073

PSA 144.19

MR 228.525

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -478.6269

PM7_Total_Energy_ev -9185.55046

PM7_Electronic_Energy_ev -125191.38382

PM7_Dipole_Debye 3.0269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.392

PM7_LUMO_Energy_ev -0.436

PM7_COSMO_Area_square_ang 738.49

PM7_COSMO_Volue_cubic_ang 1104.16

PM7_Electron_Affinity_ev 0.436

PM7_Ionization_Energy_ev 9.392

PM7_Energy_Gap_ev 8.956

PM7_Global_Hardness_ev 4.478

PM7_Global_Softness_ev 0.2233139794551139

PM7_Chemical_Potential_ev -4.914

PM7_Electronigativity_ev 4.914

PM7_Back_Donation_Energy_ev -1.1195

PM7_Electrophilicity_ev 2.6962255471192496

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-heptadec-9-enoyl]oxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate

SMILES C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCC

Canonical_SMILES CCCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC

InChI 1/C44H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h11,13,16-19,21-22,25-26,42H,3-10,12,14-15,20,23-24,27-41,45H2,1-2H3,(H,48,49)/f/h48H

InChI_3D 1S/C44H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h11,13,16-19,21-22,25-26,42H,3-10,12,14-15,20,23-24,27-41,45H2,1-2H3,(H,48,49)/b13-11-,18-16-,19-17-,22-21-,26-25-/t42-/m1/s1

AuxInfo 1/1/N:13,14,24,25,32,33,26,38,18,35,7,28,5,20,16,9,3,10,1,15,2,4,17,21,6,8,29,19,36,27,39,34,37,30,31,22,23,40,41,42,43,44,11,12,45,46,47,48,49,50,52,53,51,54/E:(48,49)/F:13,14,24,25,32,33,26,38,18,35,7,28,5,20,16,9,3,10,1,15,2,4,17,21,6,8,29,19,36,27,39,34,37,30,31,22,23,40,41,42,43,44,11,12,45,46,47,49,48,50,52,53,51,54/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s19;s20;s21;s22;s23;s24s26;s25;s27s30;s28;s29;s31;s33s35;s36s37;;s40;;;s42s43;s40;d11;d12;;;s11s42;s12s44;s41;s43;d48s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s45;s45;s49;/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;2,3.4641,0;10.5,-7.4019,0;9.634,-6.9019,0;8,3.4641,0;9.634,1.0981,0;-.5,-6.0622,0;10.5,-14.4019,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;10.5,-8.4019,0;9.634,-5.9019,0;7,3.4641,0;9.634,.0981,0;-1,-5.1962,0;10.5,-13.4019,0;-2,-3.4641,0;4,3.4641,0;10.5,-9.4019,0;9.634,-4.9019,0;6,3.4641,0;9.634,-.9019,0;-1.5,-4.3301,0;10.5,-12.4019,0;5,3.4641,0;10.5,-10.4019,0;9.634,-3.9019,0;9.634,-1.9019,0;10.5,-11.4019,0;9.634,-2.9019,0;13.5,-.4019,0;13.5,.5981,0;9.5,2.5981,0;11.5,2.5981,0;10.5,2.5981,0;13.5,-1.4019,0;8.5,4.3301,0;8.768,1.5981,0;14.5,2.5981,0;13.5,3.5981,0;8.5,2.5981,0;10.5,1.5981,0;13.5,1.5981,0;12.5,2.5981,0;13.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-3.5,-1.7321,0;1.75,3.8971,0;10.933,-7.1519,0;9.201,-7.1519,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10,-14.4019,0;11,-14.4019,0;10.5,-14.9019,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;10,-8.4019,0;11,-8.4019,0;10.134,-5.9019,0;9.134,-5.9019,0;7,3.9641,0;7,2.9641,0;9.134,.0981,0;10.134,.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;11,-13.4019,0;10,-13.4019,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;10,-9.4019,0;11,-9.4019,0;10.134,-4.9019,0;9.134,-4.9019,0;6,3.9641,0;6,2.9641,0;9.134,-.9019,0;10.134,-.9019,0;-1.933,-4.5801,0;-1.067,-4.0801,0;11,-12.4019,0;10,-12.4019,0;5,2.9641,0;5,3.9641,0;10,-10.4019,0;11,-10.4019,0;10.134,-3.9019,0;9.134,-3.9019,0;9.134,-1.9019,0;10.134,-1.9019,0;11,-11.4019,0;10,-11.4019,0;10.134,-2.9019,0;9.134,-2.9019,0;13,-.4019,0;14,-.4019,0;14,.5981,0;13,.5981,0;9.5,3.0981,0;9.5,2.0981,0;11.5,2.0981,0;11.5,3.0981,0;10.5,3.0981,0;13.067,-1.6519,0;13.933,-1.6519,0;13.933,3.8481,0;

Duplicates ChEBI189607_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189607_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189607_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189607_s0_p0.sdf

Formula	C₄₄H₇₈NO₈P
MW	780.08
InChIKey	HPAXVMXRAJWGNR-GVPZZKQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	131
Rotat_Bonds	42
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	11.76
logP	12.8073
PSA	144.19
MR	228.525
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-478.6269
PM7_Total_Energy_ev	-9185.55046
PM7_Electronic_Energy_ev	-125191.38382
PM7_Dipole_Debye	3.0269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.392
PM7_LUMO_Energy_ev	-0.436
PM7_COSMO_Area_square_ang	738.49
PM7_COSMO_Volue_cubic_ang	1104.16
PM7_Electron_Affinity_ev	0.436
PM7_Ionization_Energy_ev	9.392
PM7_Energy_Gap_ev	8.956
PM7_Global_Hardness_ev	4.478
PM7_Global_Softness_ev	0.2233139794551139
PM7_Chemical_Potential_ev	-4.914
PM7_Electronigativity_ev	4.914
PM7_Back_Donation_Energy_ev	-1.1195
PM7_Electrophilicity_ev	2.6962255471192496
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-heptadec-9-enoyl]oxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCC
Canonical_SMILES	CCCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI	1/C44H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h11,13,16-19,21-22,25-26,42H,3-10,12,14-15,20,23-24,27-41,45H2,1-2H3,(H,48,49)/f/h48H
InChI_3D	1S/C44H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h11,13,16-19,21-22,25-26,42H,3-10,12,14-15,20,23-24,27-41,45H2,1-2H3,(H,48,49)/b13-11-,18-16-,19-17-,22-21-,26-25-/t42-/m1/s1
AuxInfo	1/1/N:13,14,24,25,32,33,26,38,18,35,7,28,5,20,16,9,3,10,1,15,2,4,17,21,6,8,29,19,36,27,39,34,37,30,31,22,23,40,41,42,43,44,11,12,45,46,47,48,49,50,52,53,51,54/E:(48,49)/F:13,14,24,25,32,33,26,38,18,35,7,28,5,20,16,9,3,10,1,15,2,4,17,21,6,8,29,19,36,27,39,34,37,30,31,22,23,40,41,42,43,44,11,12,45,46,47,49,48,50,52,53,51,54/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s19;s20;s21;s22;s23;s24s26;s25;s27s30;s28;s29;s31;s33s35;s36s37;;s40;;;s42s43;s40;d11;d12;;;s11s42;s12s44;s41;s43;d48s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s45;s45;s49;/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;2,3.4641,0;10.5,-7.4019,0;9.634,-6.9019,0;8,3.4641,0;9.634,1.0981,0;-.5,-6.0622,0;10.5,-14.4019,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;10.5,-8.4019,0;9.634,-5.9019,0;7,3.4641,0;9.634,.0981,0;-1,-5.1962,0;10.5,-13.4019,0;-2,-3.4641,0;4,3.4641,0;10.5,-9.4019,0;9.634,-4.9019,0;6,3.4641,0;9.634,-.9019,0;-1.5,-4.3301,0;10.5,-12.4019,0;5,3.4641,0;10.5,-10.4019,0;9.634,-3.9019,0;9.634,-1.9019,0;10.5,-11.4019,0;9.634,-2.9019,0;13.5,-.4019,0;13.5,.5981,0;9.5,2.5981,0;11.5,2.5981,0;10.5,2.5981,0;13.5,-1.4019,0;8.5,4.3301,0;8.768,1.5981,0;14.5,2.5981,0;13.5,3.5981,0;8.5,2.5981,0;10.5,1.5981,0;13.5,1.5981,0;12.5,2.5981,0;13.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-3.5,-1.7321,0;1.75,3.8971,0;10.933,-7.1519,0;9.201,-7.1519,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10,-14.4019,0;11,-14.4019,0;10.5,-14.9019,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;10,-8.4019,0;11,-8.4019,0;10.134,-5.9019,0;9.134,-5.9019,0;7,3.9641,0;7,2.9641,0;9.134,.0981,0;10.134,.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;11,-13.4019,0;10,-13.4019,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;10,-9.4019,0;11,-9.4019,0;10.134,-4.9019,0;9.134,-4.9019,0;6,3.9641,0;6,2.9641,0;9.134,-.9019,0;10.134,-.9019,0;-1.933,-4.5801,0;-1.067,-4.0801,0;11,-12.4019,0;10,-12.4019,0;5,2.9641,0;5,3.9641,0;10,-10.4019,0;11,-10.4019,0;10.134,-3.9019,0;9.134,-3.9019,0;9.134,-1.9019,0;10.134,-1.9019,0;11,-11.4019,0;10,-11.4019,0;10.134,-2.9019,0;9.134,-2.9019,0;13,-.4019,0;14,-.4019,0;14,.5981,0;13,.5981,0;9.5,3.0981,0;9.5,2.0981,0;11.5,2.0981,0;11.5,3.0981,0;10.5,3.0981,0;13.067,-1.6519,0;13.933,-1.6519,0;13.933,3.8481,0;
Duplicates	ChEBI189607_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189607_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189607_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189607_s0_p0.sdf