CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189957_s0_p0 (104066)

Formula C₄₉H₇₆NO₈P

MW 838.12

InChIKey IWZCRDQSSLJDNV-ALWMSJCMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 135

Number_Heavy_Atoms 59

Number_Rings 0

Number_Bonds 134

Rotat_Bonds 41

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 10.3

logP 13.4138

PSA 144.19

MR 249.716

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -353.68332

PM7_Total_Energy_ev -9768.7271

PM7_Electronic_Energy_ev -132682.88323

PM7_Dipole_Debye 2.71954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev -0.049

PM7_COSMO_Area_square_ang 787.43

PM7_COSMO_Volue_cubic_ang 1163.13

PM7_Electron_Affinity_ev 0.049

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 9.249

PM7_Global_Hardness_ev 4.6245

PM7_Global_Softness_ev 0.21623959346956428

PM7_Chemical_Potential_ev -4.6735

PM7_Electronigativity_ev 4.6735

PM7_Back_Donation_Energy_ev -1.156125

PM7_Electrophilicity_ev 2.36150959563196

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=C/C/C=CC/C=CCC)CO[P@](=O)(OCCN)O

InChI 1/C49H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,35-38,47H,3-5,7,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/f/h53H

InChI_3D 1S/C49H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,35-38,47H,3-5,7,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t47-/m1/s1

AuxInfo 1/1/N:26,25,42,36,44,19,43,15,39,32,22,11,18,7,35,28,14,3,10,1,31,27,6,2,5,4,30,29,8,9,12,13,33,34,16,17,20,21,37,38,40,41,45,46,47,48,49,23,24,50,51,52,53,54,55,57,58,56,59/E:(53,54)/F:26,25,42,36,44,19,43,15,39,32,22,11,18,7,35,28,14,3,10,1,31,27,6,2,5,4,30,29,8,9,12,13,33,34,16,17,20,21,37,38,40,41,45,46,47,48,49,23,24,50,51,52,54,53,55,57,58,56,59/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;w15;w16;w17;w18;;;;;s1s2;s3s7;s4s9;s5s8;s6s10;s11s15;s12s16;s13s17;s14s18;s19s25;s20;s21;s22;s23s37;s24s38;s26;s39;s42s43;;s45;;;s47s48;s45;d23;d24;;;s23s47;s24s49;s46;s48;d53s54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;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;s48;s49;s50;s50;s54;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;8.134,-8.768,0;7.2679,-9.268,0;-2.5,-.866,0;8.134,-6.768,0;1.5,2.5981,0;7.2679,-11.268,0;-3,-1.7321,0;9,-6.268,0;2,1.7321,0;6.4019,-11.768,0;-5,-1.7321,0;9,-4.268,0;4,1.7321,0;6.4019,-13.768,0;-5.5,-2.5981,0;9.866,-3.768,0;4.5,.866,0;5.5359,-14.268,0;9.866,-.768,0;7.5,.866,0;-4.5,-4.3301,0;5.5359,-19.268,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;8.134,-7.768,0;7.2679,-10.268,0;-4,-1.7321,0;9,-5.268,0;3,1.7321,0;6.4019,-12.768,0;-5,-3.4641,0;9.866,-2.768,0;5.5,.866,0;5.5359,-15.268,0;9.866,-1.768,0;6.5,.866,0;5.5359,-18.268,0;5.5359,-16.268,0;5.5359,-17.268,0;6,4.7321,0;7,4.732,0;9,.732,0;9,2.732,0;9,1.732,0;5,4.7321,0;10.732,-.268,0;8,0,0;9,5.732,0;10,4.732,0;9,-.268,0;8,1.732,0;8,4.732,0;9,3.732,0;9,4.732,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;8.567,-9.018,0;6.8349,-9.018,0;-2.75,-.433,0;7.701,-6.518,0;1.75,3.0311,0;7.701,-11.518,0;-2.75,-2.1651,0;9.433,-6.518,0;1.75,1.299,0;5.9689,-11.518,0;-5.25,-1.299,0;8.567,-4.018,0;4.25,2.1651,0;6.8349,-14.018,0;-6,-2.5981,0;10.299,-4.018,0;4.25,.433,0;5.1029,-14.018,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;6.0359,-19.268,0;5.0359,-19.268,0;5.5359,-19.768,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;7.634,-7.768,0;8.634,-7.768,0;7.7679,-10.268,0;6.7679,-10.268,0;-4,-1.2321,0;-4,-2.2321,0;8.5,-5.268,0;9.5,-5.268,0;3,2.2321,0;3,1.2321,0;6.9019,-12.768,0;5.9019,-12.768,0;-4.567,-3.2141,0;-5.433,-3.7141,0;9.366,-2.768,0;10.366,-2.768,0;5.5,1.366,0;5.5,.366,0;6.0359,-15.268,0;5.0359,-15.268,0;10.366,-1.768,0;9.366,-1.768,0;6.5,.366,0;6.5,1.366,0;5.0359,-18.268,0;6.0359,-18.268,0;6.0359,-16.268,0;5.0359,-16.268,0;5.0359,-17.268,0;6.0359,-17.268,0;6,4.2321,0;6,5.2321,0;7,5.232,0;7,4.232,0;9.5,.732,0;8.5,.732,0;8.5,2.732,0;9.5,2.732,0;9.5,1.732,0;4.75,4.299,0;4.75,5.1651,0;10.25,5.1651,0;

Duplicates ChEBI189957_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189957_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189957_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189957_s0_p0.sdf

Formula	C₄₉H₇₆NO₈P
MW	838.12
InChIKey	IWZCRDQSSLJDNV-ALWMSJCMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	135
Number_Heavy_Atoms	59
Number_Rings	0
Number_Bonds	134
Rotat_Bonds	41
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	10.3
logP	13.4138
PSA	144.19
MR	249.716
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-353.68332
PM7_Total_Energy_ev	-9768.7271
PM7_Electronic_Energy_ev	-132682.88323
PM7_Dipole_Debye	2.71954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	-0.049
PM7_COSMO_Area_square_ang	787.43
PM7_COSMO_Volue_cubic_ang	1163.13
PM7_Electron_Affinity_ev	0.049
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	9.249
PM7_Global_Hardness_ev	4.6245
PM7_Global_Softness_ev	0.21623959346956428
PM7_Chemical_Potential_ev	-4.6735
PM7_Electronigativity_ev	4.6735
PM7_Back_Donation_Energy_ev	-1.156125
PM7_Electrophilicity_ev	2.36150959563196
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=C/C/C=CC/C=CCC)CO[P@](=O)(OCCN)O
InChI	1/C49H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,35-38,47H,3-5,7,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/f/h53H
InChI_3D	1S/C49H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,35-38,47H,3-5,7,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t47-/m1/s1
AuxInfo	1/1/N:26,25,42,36,44,19,43,15,39,32,22,11,18,7,35,28,14,3,10,1,31,27,6,2,5,4,30,29,8,9,12,13,33,34,16,17,20,21,37,38,40,41,45,46,47,48,49,23,24,50,51,52,53,54,55,57,58,56,59/E:(53,54)/F:26,25,42,36,44,19,43,15,39,32,22,11,18,7,35,28,14,3,10,1,31,27,6,2,5,4,30,29,8,9,12,13,33,34,16,17,20,21,37,38,40,41,45,46,47,48,49,23,24,50,51,52,54,53,55,57,58,56,59/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;w15;w16;w17;w18;;;;;s1s2;s3s7;s4s9;s5s8;s6s10;s11s15;s12s16;s13s17;s14s18;s19s25;s20;s21;s22;s23s37;s24s38;s26;s39;s42s43;;s45;;;s47s48;s45;d23;d24;;;s23s47;s24s49;s46;s48;d53s54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;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;s48;s49;s50;s50;s54;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;8.134,-8.768,0;7.2679,-9.268,0;-2.5,-.866,0;8.134,-6.768,0;1.5,2.5981,0;7.2679,-11.268,0;-3,-1.7321,0;9,-6.268,0;2,1.7321,0;6.4019,-11.768,0;-5,-1.7321,0;9,-4.268,0;4,1.7321,0;6.4019,-13.768,0;-5.5,-2.5981,0;9.866,-3.768,0;4.5,.866,0;5.5359,-14.268,0;9.866,-.768,0;7.5,.866,0;-4.5,-4.3301,0;5.5359,-19.268,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;8.134,-7.768,0;7.2679,-10.268,0;-4,-1.7321,0;9,-5.268,0;3,1.7321,0;6.4019,-12.768,0;-5,-3.4641,0;9.866,-2.768,0;5.5,.866,0;5.5359,-15.268,0;9.866,-1.768,0;6.5,.866,0;5.5359,-18.268,0;5.5359,-16.268,0;5.5359,-17.268,0;6,4.7321,0;7,4.732,0;9,.732,0;9,2.732,0;9,1.732,0;5,4.7321,0;10.732,-.268,0;8,0,0;9,5.732,0;10,4.732,0;9,-.268,0;8,1.732,0;8,4.732,0;9,3.732,0;9,4.732,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;8.567,-9.018,0;6.8349,-9.018,0;-2.75,-.433,0;7.701,-6.518,0;1.75,3.0311,0;7.701,-11.518,0;-2.75,-2.1651,0;9.433,-6.518,0;1.75,1.299,0;5.9689,-11.518,0;-5.25,-1.299,0;8.567,-4.018,0;4.25,2.1651,0;6.8349,-14.018,0;-6,-2.5981,0;10.299,-4.018,0;4.25,.433,0;5.1029,-14.018,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;6.0359,-19.268,0;5.0359,-19.268,0;5.5359,-19.768,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;7.634,-7.768,0;8.634,-7.768,0;7.7679,-10.268,0;6.7679,-10.268,0;-4,-1.2321,0;-4,-2.2321,0;8.5,-5.268,0;9.5,-5.268,0;3,2.2321,0;3,1.2321,0;6.9019,-12.768,0;5.9019,-12.768,0;-4.567,-3.2141,0;-5.433,-3.7141,0;9.366,-2.768,0;10.366,-2.768,0;5.5,1.366,0;5.5,.366,0;6.0359,-15.268,0;5.0359,-15.268,0;10.366,-1.768,0;9.366,-1.768,0;6.5,.366,0;6.5,1.366,0;5.0359,-18.268,0;6.0359,-18.268,0;6.0359,-16.268,0;5.0359,-16.268,0;5.0359,-17.268,0;6.0359,-17.268,0;6,4.2321,0;6,5.2321,0;7,5.232,0;7,4.232,0;9.5,.732,0;8.5,.732,0;8.5,2.732,0;9.5,2.732,0;9.5,1.732,0;4.75,4.299,0;4.75,5.1651,0;10.25,5.1651,0;
Duplicates	ChEBI189957_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189957_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189957_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189957_s0_p0.sdf