CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185023 (99701)

Formula C₄₉H₉₅O₈P

MW 843.26

InChIKey CRZJHIATZSUGKD-RMSXYIAVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 153

Number_Heavy_Atoms 58

Number_Rings 0

Number_Bonds 152

Rotat_Bonds 51

Unbranched_Chain 23

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 18.5

logP 15.7507

PSA 129.17

MR 251.825

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -626.87664

PM7_Total_Energy_ev -9847.49593

PM7_Electronic_Energy_ev -136054.56266

PM7_Dipole_Debye 1.61234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.672

PM7_LUMO_Energy_ev -0.433

PM7_COSMO_Area_square_ang 842.28

PM7_COSMO_Volue_cubic_ang 1252.94

PM7_Electron_Affinity_ev 0.433

PM7_Ionization_Energy_ev 9.672

PM7_Energy_Gap_ev 9.239

PM7_Global_Hardness_ev 4.6195

PM7_Global_Softness_ev 0.21647364433380237

PM7_Chemical_Potential_ev -5.0525

PM7_Electronigativity_ev 5.0525

PM7_Back_Donation_Energy_ev -1.154875

PM7_Electrophilicity_ev 2.76304321355125

OPENEYE_Name [(2~{R})-2-[(~{Z})-docos-13-enoyl]oxy-3-phosphonooxy-propyl] tetracosanoate

SMILES C(=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O)CCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CCCCCCCCC)COP(=O)(O)O

InChI 1/C49H95O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(50)55-45-47(46-56-58(52,53)54)57-49(51)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h18,20,47H,3-17,19,21-46H2,1-2H3,(H2,52,53,54)/f/h52-53H

InChI_3D 1S/C49H95O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(50)55-45-47(46-56-58(52,53)54)57-49(51)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h18,20,47H,3-17,19,21-46H2,1-2H3,(H2,52,53,54)/b20-18-/t47-/m1/s1

AuxInfo 1/1/N:6,5,12,11,18,17,24,23,29,25,33,19,36,13,38,7,40,1,42,2,44,8,46,45,14,43,41,20,39,26,37,30,35,34,31,32,27,28,21,22,15,16,9,10,47,48,49,3,4,50,51,52,53,54,55,57,56,58/E:(52,53,54)/F:6,5,12,11,18,17,24,23,29,25,33,19,36,13,38,7,40,1,42,2,44,8,46,45,14,43,41,20,39,26,37,30,35,34,31,32,27,28,21,22,15,16,9,10,47,48,49,3,4,50,51,53,54,52,55,57,56,58/E:(52,53)/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20;s21;s22;s24;s26;s27;s28;s29;s30s32;s31;s33;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44s45;;;s47s48;d3;d4;;;;s3s47;s4s49;s48;d52s53s54s57;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;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;s46;s47;s47;s48;s48;s49;s53;s54;/rC:;-.5,-.866,0;-14.866,-2.5,0;-12.5,-.866,0;-4,6.9282,0;-14.866,-25.5,0;-.5,.866,0;-1.5,-.866,0;-14.866,-3.5,0;-11.5,-.866,0;-3.5,6.0622,0;-14.866,-24.5,0;-1,1.7321,0;-2.5,-.866,0;-14.866,-4.5,0;-10.5,-.866,0;-3,5.1962,0;-14.866,-23.5,0;-1.5,2.5981,0;-3.5,-.866,0;-14.866,-5.5,0;-9.5,-.866,0;-2.5,4.3301,0;-14.866,-22.5,0;-2,3.4641,0;-4.5,-.866,0;-14.866,-6.5,0;-8.5,-.866,0;-14.866,-21.5,0;-5.5,-.866,0;-14.866,-7.5,0;-7.5,-.866,0;-14.866,-20.5,0;-6.5,-.866,0;-14.866,-8.5,0;-14.866,-19.5,0;-14.866,-9.5,0;-14.866,-18.5,0;-14.866,-10.5,0;-14.866,-17.5,0;-14.866,-11.5,0;-14.866,-16.5,0;-14.866,-12.5,0;-14.866,-15.5,0;-14.866,-13.5,0;-14.866,-14.5,0;-14,-1,0;-14,1,0;-14,0,0;-15.732,-2,0;-13,-1.7321,0;-14,4,0;-15,3,0;-13,3,0;-14,-2,0;-13,0,0;-14,2,0;-14,3,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-15.366,-25.5,0;-14.366,-25.5,0;-14.866,-26,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-15.366,-3.5,0;-14.366,-3.5,0;-11.5,-1.366,0;-11.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-14.366,-24.5,0;-15.366,-24.5,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-15.366,-4.5,0;-14.366,-4.5,0;-10.5,-1.366,0;-10.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-14.366,-23.5,0;-15.366,-23.5,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-15.366,-5.5,0;-14.366,-5.5,0;-9.5,-1.366,0;-9.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-14.366,-22.5,0;-15.366,-22.5,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-15.366,-6.5,0;-14.366,-6.5,0;-8.5,-1.366,0;-8.5,-.366,0;-14.366,-21.5,0;-15.366,-21.5,0;-5.5,-.366,0;-5.5,-1.366,0;-15.366,-7.5,0;-14.366,-7.5,0;-7.5,-1.366,0;-7.5,-.366,0;-14.366,-20.5,0;-15.366,-20.5,0;-6.5,-.366,0;-6.5,-1.366,0;-15.366,-8.5,0;-14.366,-8.5,0;-14.366,-19.5,0;-15.366,-19.5,0;-15.366,-9.5,0;-14.366,-9.5,0;-14.366,-18.5,0;-15.366,-18.5,0;-15.366,-10.5,0;-14.366,-10.5,0;-14.366,-17.5,0;-15.366,-17.5,0;-15.366,-11.5,0;-14.366,-11.5,0;-14.366,-16.5,0;-15.366,-16.5,0;-15.366,-12.5,0;-14.366,-12.5,0;-14.366,-15.5,0;-15.366,-15.5,0;-15.366,-13.5,0;-14.366,-13.5,0;-14.366,-14.5,0;-15.366,-14.5,0;-14.5,-1,0;-13.5,-1,0;-13.5,1,0;-14.5,1,0;-14.5,0,0;-15.25,3.433,0;-12.75,2.567,0;

Duplicates ChEBI185023

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185023.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185023.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185023.sdf

Formula	C₄₉H₉₅O₈P
MW	843.26
InChIKey	CRZJHIATZSUGKD-RMSXYIAVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	153
Number_Heavy_Atoms	58
Number_Rings	0
Number_Bonds	152
Rotat_Bonds	51
Unbranched_Chain	23
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	18.5
logP	15.7507
PSA	129.17
MR	251.825
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-626.87664
PM7_Total_Energy_ev	-9847.49593
PM7_Electronic_Energy_ev	-136054.56266
PM7_Dipole_Debye	1.61234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.672
PM7_LUMO_Energy_ev	-0.433
PM7_COSMO_Area_square_ang	842.28
PM7_COSMO_Volue_cubic_ang	1252.94
PM7_Electron_Affinity_ev	0.433
PM7_Ionization_Energy_ev	9.672
PM7_Energy_Gap_ev	9.239
PM7_Global_Hardness_ev	4.6195
PM7_Global_Softness_ev	0.21647364433380237
PM7_Chemical_Potential_ev	-5.0525
PM7_Electronigativity_ev	5.0525
PM7_Back_Donation_Energy_ev	-1.154875
PM7_Electrophilicity_ev	2.76304321355125
OPENEYE_Name	[(2~{R})-2-[(~{Z})-docos-13-enoyl]oxy-3-phosphonooxy-propyl] tetracosanoate
SMILES	C(=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O)CCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CCCCCCCCC)COP(=O)(O)O
InChI	1/C49H95O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(50)55-45-47(46-56-58(52,53)54)57-49(51)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h18,20,47H,3-17,19,21-46H2,1-2H3,(H2,52,53,54)/f/h52-53H
InChI_3D	1S/C49H95O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(50)55-45-47(46-56-58(52,53)54)57-49(51)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h18,20,47H,3-17,19,21-46H2,1-2H3,(H2,52,53,54)/b20-18-/t47-/m1/s1
AuxInfo	1/1/N:6,5,12,11,18,17,24,23,29,25,33,19,36,13,38,7,40,1,42,2,44,8,46,45,14,43,41,20,39,26,37,30,35,34,31,32,27,28,21,22,15,16,9,10,47,48,49,3,4,50,51,52,53,54,55,57,56,58/E:(52,53,54)/F:6,5,12,11,18,17,24,23,29,25,33,19,36,13,38,7,40,1,42,2,44,8,46,45,14,43,41,20,39,26,37,30,35,34,31,32,27,28,21,22,15,16,9,10,47,48,49,3,4,50,51,53,54,52,55,57,56,58/E:(52,53)/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20;s21;s22;s24;s26;s27;s28;s29;s30s32;s31;s33;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44s45;;;s47s48;d3;d4;;;;s3s47;s4s49;s48;d52s53s54s57;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;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;s46;s47;s47;s48;s48;s49;s53;s54;/rC:;-.5,-.866,0;-14.866,-2.5,0;-12.5,-.866,0;-4,6.9282,0;-14.866,-25.5,0;-.5,.866,0;-1.5,-.866,0;-14.866,-3.5,0;-11.5,-.866,0;-3.5,6.0622,0;-14.866,-24.5,0;-1,1.7321,0;-2.5,-.866,0;-14.866,-4.5,0;-10.5,-.866,0;-3,5.1962,0;-14.866,-23.5,0;-1.5,2.5981,0;-3.5,-.866,0;-14.866,-5.5,0;-9.5,-.866,0;-2.5,4.3301,0;-14.866,-22.5,0;-2,3.4641,0;-4.5,-.866,0;-14.866,-6.5,0;-8.5,-.866,0;-14.866,-21.5,0;-5.5,-.866,0;-14.866,-7.5,0;-7.5,-.866,0;-14.866,-20.5,0;-6.5,-.866,0;-14.866,-8.5,0;-14.866,-19.5,0;-14.866,-9.5,0;-14.866,-18.5,0;-14.866,-10.5,0;-14.866,-17.5,0;-14.866,-11.5,0;-14.866,-16.5,0;-14.866,-12.5,0;-14.866,-15.5,0;-14.866,-13.5,0;-14.866,-14.5,0;-14,-1,0;-14,1,0;-14,0,0;-15.732,-2,0;-13,-1.7321,0;-14,4,0;-15,3,0;-13,3,0;-14,-2,0;-13,0,0;-14,2,0;-14,3,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-15.366,-25.5,0;-14.366,-25.5,0;-14.866,-26,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-15.366,-3.5,0;-14.366,-3.5,0;-11.5,-1.366,0;-11.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-14.366,-24.5,0;-15.366,-24.5,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-15.366,-4.5,0;-14.366,-4.5,0;-10.5,-1.366,0;-10.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-14.366,-23.5,0;-15.366,-23.5,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-15.366,-5.5,0;-14.366,-5.5,0;-9.5,-1.366,0;-9.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-14.366,-22.5,0;-15.366,-22.5,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-15.366,-6.5,0;-14.366,-6.5,0;-8.5,-1.366,0;-8.5,-.366,0;-14.366,-21.5,0;-15.366,-21.5,0;-5.5,-.366,0;-5.5,-1.366,0;-15.366,-7.5,0;-14.366,-7.5,0;-7.5,-1.366,0;-7.5,-.366,0;-14.366,-20.5,0;-15.366,-20.5,0;-6.5,-.366,0;-6.5,-1.366,0;-15.366,-8.5,0;-14.366,-8.5,0;-14.366,-19.5,0;-15.366,-19.5,0;-15.366,-9.5,0;-14.366,-9.5,0;-14.366,-18.5,0;-15.366,-18.5,0;-15.366,-10.5,0;-14.366,-10.5,0;-14.366,-17.5,0;-15.366,-17.5,0;-15.366,-11.5,0;-14.366,-11.5,0;-14.366,-16.5,0;-15.366,-16.5,0;-15.366,-12.5,0;-14.366,-12.5,0;-14.366,-15.5,0;-15.366,-15.5,0;-15.366,-13.5,0;-14.366,-13.5,0;-14.366,-14.5,0;-15.366,-14.5,0;-14.5,-1,0;-13.5,-1,0;-13.5,1,0;-14.5,1,0;-14.5,0,0;-15.25,3.433,0;-12.75,2.567,0;
Duplicates	ChEBI185023
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185023.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185023.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185023.sdf