CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185895_s0_p0 (100478)

Formula C₄₉H₈₄NO₈P

MW 846.18

InChIKey DUYKPFAJHGJYBH-ALWMSJCMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 143

Number_Heavy_Atoms 59

Number_Rings 0

Number_Bonds 142

Rotat_Bonds 45

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 12.92

logP 14.3098

PSA 144.19

MR 251.612

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -459.16502

PM7_Total_Energy_ev -9879.72562

PM7_Electronic_Energy_ev -145048.75547

PM7_Dipole_Debye 3.19574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.435

PM7_LUMO_Energy_ev -0.458

PM7_COSMO_Area_square_ang 746.11

PM7_COSMO_Volue_cubic_ang 1244.34

PM7_Electron_Affinity_ev 0.458

PM7_Ionization_Energy_ev 9.435

PM7_Energy_Gap_ev 8.977

PM7_Global_Hardness_ev 4.4885

PM7_Global_Softness_ev 0.22279157847833353

PM7_Chemical_Potential_ev -4.9465

PM7_Electronigativity_ev 4.9465

PM7_Back_Donation_Energy_ev -1.122125

PM7_Electrophilicity_ev 2.7256168263339644

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] (~{Z})-docos-11-enoate

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

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

InChI 1/C49H84NO8P/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/h6,8,12,14,18,20-21,23-24,26,30,32,36,38,47H,3-5,7,9-11,13,15-17,19,22,25,27-29,31,33-35,37,39-46,50H2,1-2H3,(H,53,54)/f/h53H

InChI_3D 1S/C49H84NO8P/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/h6,8,12,14,18,20-21,23-24,26,30,32,36,38,47H,3-5,7,9-11,13,15-17,19,22,25,27-29,31,33-35,37,39-46,50H2,1-2H3,(H,53,54)/b8-6-,14-12-,20-18-,23-21-,26-24-,32-30-,38-36-/t47-/m1/s1

AuxInfo 1/1/N:18,17,30,24,34,11,38,9,42,22,44,7,40,5,36,20,32,3,27,1,14,19,13,2,26,4,31,21,35,6,39,8,43,23,41,10,37,12,33,25,28,29,45,46,47,48,49,15,16,50,51,52,53,54,55,57,58,56,59/E:(53,54)/F:18,17,30,24,34,11,38,9,42,22,44,7,40,5,36,20,32,3,27,1,14,19,13,2,26,4,31,21,35,6,39,8,43,23,41,10,37,12,33,25,28,29,45,46,47,48,49,15,16,50,51,52,54,53,55,57,58,56,59/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15;s16s25;s18;s26;s27;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s41;s40s42;;s45;;;s47s48;s45;d15;d16;;;s15s47;s16s49;s46;s48;d53s54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;s47;s48;s48;s49;s50;s50;s54;/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;2,1.7321,0;-5,-1.7321,0;4,1.7321,0;-5.5,-2.5981,0;4.5,.866,0;9.866,-10.768,0;9,-11.268,0;9.866,-.768,0;7.5,.866,0;-4.5,-4.3301,0;9,-21.268,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,1.7321,0;-5,-3.4641,0;5.5,.866,0;9.866,-9.768,0;9,-12.268,0;9.866,-1.768,0;6.5,.866,0;9,-20.268,0;9.866,-8.768,0;9,-13.268,0;9.866,-2.768,0;9,-19.268,0;9.866,-7.768,0;9,-14.268,0;9.866,-3.768,0;9,-18.268,0;9.866,-6.768,0;9,-15.268,0;9.866,-4.768,0;9,-17.268,0;9.866,-5.768,0;9,-16.268,0;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;-2.75,-.433,0;1.75,3.0311,0;-2.75,-2.1651,0;1.75,1.299,0;-5.25,-1.299,0;4.25,2.1651,0;-6,-2.5981,0;4.25,.433,0;10.299,-11.018,0;8.567,-11.018,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,-21.268,0;8.5,-21.268,0;9,-21.768,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.2321,0;3,1.2321,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,1.366,0;5.5,.366,0;9.366,-9.768,0;10.366,-9.768,0;9.5,-12.268,0;8.5,-12.268,0;10.366,-1.768,0;9.366,-1.768,0;6.5,.366,0;6.5,1.366,0;8.5,-20.268,0;9.5,-20.268,0;9.366,-8.768,0;10.366,-8.768,0;9.5,-13.268,0;8.5,-13.268,0;10.366,-2.768,0;9.366,-2.768,0;8.5,-19.268,0;9.5,-19.268,0;9.366,-7.768,0;10.366,-7.768,0;9.5,-14.268,0;8.5,-14.268,0;10.366,-3.768,0;9.366,-3.768,0;8.5,-18.268,0;9.5,-18.268,0;9.366,-6.768,0;10.366,-6.768,0;9.5,-15.268,0;8.5,-15.268,0;10.366,-4.768,0;9.366,-4.768,0;8.5,-17.268,0;9.5,-17.268,0;9.366,-5.768,0;10.366,-5.768,0;9.5,-16.268,0;8.5,-16.268,0;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 ChEBI185895_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185895_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185895_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185895_s0_p0.sdf

Formula	C₄₉H₈₄NO₈P
MW	846.18
InChIKey	DUYKPFAJHGJYBH-ALWMSJCMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	143
Number_Heavy_Atoms	59
Number_Rings	0
Number_Bonds	142
Rotat_Bonds	45
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	12.92
logP	14.3098
PSA	144.19
MR	251.612
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-459.16502
PM7_Total_Energy_ev	-9879.72562
PM7_Electronic_Energy_ev	-145048.75547
PM7_Dipole_Debye	3.19574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.435
PM7_LUMO_Energy_ev	-0.458
PM7_COSMO_Area_square_ang	746.11
PM7_COSMO_Volue_cubic_ang	1244.34
PM7_Electron_Affinity_ev	0.458
PM7_Ionization_Energy_ev	9.435
PM7_Energy_Gap_ev	8.977
PM7_Global_Hardness_ev	4.4885
PM7_Global_Softness_ev	0.22279157847833353
PM7_Chemical_Potential_ev	-4.9465
PM7_Electronigativity_ev	4.9465
PM7_Back_Donation_Energy_ev	-1.122125
PM7_Electrophilicity_ev	2.7256168263339644
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] (~{Z})-docos-11-enoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCCCC)COP(=O)(O)OCCN
Canonical_SMILES	CCCCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCCN)O
InChI	1/C49H84NO8P/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/h6,8,12,14,18,20-21,23-24,26,30,32,36,38,47H,3-5,7,9-11,13,15-17,19,22,25,27-29,31,33-35,37,39-46,50H2,1-2H3,(H,53,54)/f/h53H
InChI_3D	1S/C49H84NO8P/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/h6,8,12,14,18,20-21,23-24,26,30,32,36,38,47H,3-5,7,9-11,13,15-17,19,22,25,27-29,31,33-35,37,39-46,50H2,1-2H3,(H,53,54)/b8-6-,14-12-,20-18-,23-21-,26-24-,32-30-,38-36-/t47-/m1/s1
AuxInfo	1/1/N:18,17,30,24,34,11,38,9,42,22,44,7,40,5,36,20,32,3,27,1,14,19,13,2,26,4,31,21,35,6,39,8,43,23,41,10,37,12,33,25,28,29,45,46,47,48,49,15,16,50,51,52,53,54,55,57,58,56,59/E:(53,54)/F:18,17,30,24,34,11,38,9,42,22,44,7,40,5,36,20,32,3,27,1,14,19,13,2,26,4,31,21,35,6,39,8,43,23,41,10,37,12,33,25,28,29,45,46,47,48,49,15,16,50,51,52,54,53,55,57,58,56,59/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15;s16s25;s18;s26;s27;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s41;s40s42;;s45;;;s47s48;s45;d15;d16;;;s15s47;s16s49;s46;s48;d53s54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;s47;s48;s48;s49;s50;s50;s54;/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;2,1.7321,0;-5,-1.7321,0;4,1.7321,0;-5.5,-2.5981,0;4.5,.866,0;9.866,-10.768,0;9,-11.268,0;9.866,-.768,0;7.5,.866,0;-4.5,-4.3301,0;9,-21.268,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,1.7321,0;-5,-3.4641,0;5.5,.866,0;9.866,-9.768,0;9,-12.268,0;9.866,-1.768,0;6.5,.866,0;9,-20.268,0;9.866,-8.768,0;9,-13.268,0;9.866,-2.768,0;9,-19.268,0;9.866,-7.768,0;9,-14.268,0;9.866,-3.768,0;9,-18.268,0;9.866,-6.768,0;9,-15.268,0;9.866,-4.768,0;9,-17.268,0;9.866,-5.768,0;9,-16.268,0;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;-2.75,-.433,0;1.75,3.0311,0;-2.75,-2.1651,0;1.75,1.299,0;-5.25,-1.299,0;4.25,2.1651,0;-6,-2.5981,0;4.25,.433,0;10.299,-11.018,0;8.567,-11.018,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,-21.268,0;8.5,-21.268,0;9,-21.768,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.2321,0;3,1.2321,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,1.366,0;5.5,.366,0;9.366,-9.768,0;10.366,-9.768,0;9.5,-12.268,0;8.5,-12.268,0;10.366,-1.768,0;9.366,-1.768,0;6.5,.366,0;6.5,1.366,0;8.5,-20.268,0;9.5,-20.268,0;9.366,-8.768,0;10.366,-8.768,0;9.5,-13.268,0;8.5,-13.268,0;10.366,-2.768,0;9.366,-2.768,0;8.5,-19.268,0;9.5,-19.268,0;9.366,-7.768,0;10.366,-7.768,0;9.5,-14.268,0;8.5,-14.268,0;10.366,-3.768,0;9.366,-3.768,0;8.5,-18.268,0;9.5,-18.268,0;9.366,-6.768,0;10.366,-6.768,0;9.5,-15.268,0;8.5,-15.268,0;10.366,-4.768,0;9.366,-4.768,0;8.5,-17.268,0;9.5,-17.268,0;9.366,-5.768,0;10.366,-5.768,0;9.5,-16.268,0;8.5,-16.268,0;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	ChEBI185895_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185895_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185895_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185895_s0_p0.sdf