CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188142 (102507)

Formula C₄₃H₇₇O₈P

MW 753.05

InChIKey GIJUUCBANUDQJH-ZZNLRWNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 129

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 128

Rotat_Bonds 42

Unbranched_Chain 19

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 13.17

logP 12.7381

PSA 129.17

MR 221.561

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -521.04694

PM7_Total_Energy_ev -8864.56312

PM7_Electronic_Energy_ev -116172.46709

PM7_Dipole_Debye 2.14628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.545

PM7_LUMO_Energy_ev -0.373

PM7_COSMO_Area_square_ang 736.45

PM7_COSMO_Volue_cubic_ang 1103.38

PM7_Electron_Affinity_ev 0.373

PM7_Ionization_Energy_ev 9.545

PM7_Energy_Gap_ev 9.172

PM7_Global_Hardness_ev 4.586

PM7_Global_Softness_ev 0.21805494984736154

PM7_Chemical_Potential_ev -4.959

PM7_Electronigativity_ev 4.959

PM7_Back_Donation_Energy_ev -1.1465

PM7_Electrophilicity_ev 2.681168883558657

OPENEYE_Name [(2~{R})-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-3-phosphonooxy-propyl] (~{Z})-icos-11-enoate

SMILES C(=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)O)CC=CCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC)COP(=O)(O)O

InChI 1/C43H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,24,26,41H,3-11,13,15-16,21-23,25,27-40H2,1-2H3,(H2,46,47,48)/f/h46-47H

InChI_3D 1S/C43H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,24,26,41H,3-11,13,15-16,21-23,25,27-40H2,1-2H3,(H2,46,47,48)/b14-12-,19-17-,20-18-,26-24-/t41-/m1/s1

AuxInfo 1/1/N:12,11,22,21,30,29,36,23,37,15,32,5,25,3,17,13,7,1,8,2,18,14,26,4,33,6,38,16,40,24,39,31,34,35,27,28,19,20,41,42,43,9,10,44,45,46,47,48,49,51,50,52/E:(46,47,48)/F:12,11,22,21,30,29,36,23,37,15,32,5,25,3,17,13,7,1,8,2,18,14,26,4,33,6,38,16,40,24,39,31,34,35,27,28,19,20,41,42,43,9,10,44,45,47,48,46,49,51,50,52/E:(46,47)/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21s23;s22;s24;s25;s26;s27;s28s31;s30;s32s36;s33;s34;s38s39;;;s41s42;d9;d10;;;;s9s41;s10s43;s42;d46s47s48s51;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s47;s48;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-11.5,-13.866,0;-12.366,-13.366,0;-12.366,-3.366,0;-10,-1.7321,0;4.5,2.5981,0;-11.5,-21.866,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-11.5,-14.866,0;-12.366,-12.366,0;-12.366,-4.366,0;-9,-1.7321,0;3.5,2.5981,0;-11.5,-20.866,0;1.5,2.5981,0;-5,-1.7321,0;-11.5,-15.866,0;-12.366,-11.366,0;-12.366,-5.366,0;-8,-1.7321,0;2.5,2.5981,0;-11.5,-19.866,0;-6,-1.7321,0;-11.5,-16.866,0;-12.366,-10.366,0;-12.366,-6.366,0;-7,-1.7321,0;-11.5,-18.866,0;-11.5,-17.866,0;-12.366,-9.366,0;-12.366,-7.366,0;-12.366,-8.366,0;-11.5,-1.866,0;-11.5,.134,0;-11.5,-.866,0;-13.232,-2.866,0;-10.5,-2.5981,0;-11.5,3.134,0;-12.5,2.134,0;-10.5,2.134,0;-11.5,-2.866,0;-10.5,-.866,0;-11.5,1.134,0;-11.5,2.134,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-2.75,-2.1651,0;-11.067,-13.616,0;-12.799,-13.616,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-12,-21.866,0;-11,-21.866,0;-11.5,-22.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;-12,-14.866,0;-11,-14.866,0;-11.866,-12.366,0;-12.866,-12.366,0;-12.866,-4.366,0;-11.866,-4.366,0;-9,-2.2321,0;-9,-1.2321,0;3.5,3.0981,0;3.5,2.0981,0;-11,-20.866,0;-12,-20.866,0;1.5,2.0981,0;1.5,3.0981,0;-5,-1.2321,0;-5,-2.2321,0;-12,-15.866,0;-11,-15.866,0;-11.866,-11.366,0;-12.866,-11.366,0;-12.866,-5.366,0;-11.866,-5.366,0;-8,-2.2321,0;-8,-1.2321,0;2.5,3.0981,0;2.5,2.0981,0;-11,-19.866,0;-12,-19.866,0;-6,-1.2321,0;-6,-2.2321,0;-12,-16.866,0;-11,-16.866,0;-11.866,-10.366,0;-12.866,-10.366,0;-12.866,-6.366,0;-11.866,-6.366,0;-7,-2.2321,0;-7,-1.2321,0;-11,-18.866,0;-12,-18.866,0;-12,-17.866,0;-11,-17.866,0;-11.866,-9.366,0;-12.866,-9.366,0;-12.866,-7.366,0;-11.866,-7.366,0;-11.866,-8.366,0;-12.866,-8.366,0;-12,-1.866,0;-11,-1.866,0;-11,.134,0;-12,.134,0;-12,-.866,0;-12.75,2.567,0;-10.25,1.701,0;

Duplicates ChEBI188142

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188142.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188142.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188142.sdf

Formula	C₄₃H₇₇O₈P
MW	753.05
InChIKey	GIJUUCBANUDQJH-ZZNLRWNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	129
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	128
Rotat_Bonds	42
Unbranched_Chain	19
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	13.17
logP	12.7381
PSA	129.17
MR	221.561
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-521.04694
PM7_Total_Energy_ev	-8864.56312
PM7_Electronic_Energy_ev	-116172.46709
PM7_Dipole_Debye	2.14628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.545
PM7_LUMO_Energy_ev	-0.373
PM7_COSMO_Area_square_ang	736.45
PM7_COSMO_Volue_cubic_ang	1103.38
PM7_Electron_Affinity_ev	0.373
PM7_Ionization_Energy_ev	9.545
PM7_Energy_Gap_ev	9.172
PM7_Global_Hardness_ev	4.586
PM7_Global_Softness_ev	0.21805494984736154
PM7_Chemical_Potential_ev	-4.959
PM7_Electronigativity_ev	4.959
PM7_Back_Donation_Energy_ev	-1.1465
PM7_Electrophilicity_ev	2.681168883558657
OPENEYE_Name	[(2~{R})-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-3-phosphonooxy-propyl] (~{Z})-icos-11-enoate
SMILES	C(=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)O)CC=CCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC)COP(=O)(O)O
InChI	1/C43H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,24,26,41H,3-11,13,15-16,21-23,25,27-40H2,1-2H3,(H2,46,47,48)/f/h46-47H
InChI_3D	1S/C43H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,24,26,41H,3-11,13,15-16,21-23,25,27-40H2,1-2H3,(H2,46,47,48)/b14-12-,19-17-,20-18-,26-24-/t41-/m1/s1
AuxInfo	1/1/N:12,11,22,21,30,29,36,23,37,15,32,5,25,3,17,13,7,1,8,2,18,14,26,4,33,6,38,16,40,24,39,31,34,35,27,28,19,20,41,42,43,9,10,44,45,46,47,48,49,51,50,52/E:(46,47,48)/F:12,11,22,21,30,29,36,23,37,15,32,5,25,3,17,13,7,1,8,2,18,14,26,4,33,6,38,16,40,24,39,31,34,35,27,28,19,20,41,42,43,9,10,44,45,47,48,46,49,51,50,52/E:(46,47)/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21s23;s22;s24;s25;s26;s27;s28s31;s30;s32s36;s33;s34;s38s39;;;s41s42;d9;d10;;;;s9s41;s10s43;s42;d46s47s48s51;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s47;s48;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-11.5,-13.866,0;-12.366,-13.366,0;-12.366,-3.366,0;-10,-1.7321,0;4.5,2.5981,0;-11.5,-21.866,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-11.5,-14.866,0;-12.366,-12.366,0;-12.366,-4.366,0;-9,-1.7321,0;3.5,2.5981,0;-11.5,-20.866,0;1.5,2.5981,0;-5,-1.7321,0;-11.5,-15.866,0;-12.366,-11.366,0;-12.366,-5.366,0;-8,-1.7321,0;2.5,2.5981,0;-11.5,-19.866,0;-6,-1.7321,0;-11.5,-16.866,0;-12.366,-10.366,0;-12.366,-6.366,0;-7,-1.7321,0;-11.5,-18.866,0;-11.5,-17.866,0;-12.366,-9.366,0;-12.366,-7.366,0;-12.366,-8.366,0;-11.5,-1.866,0;-11.5,.134,0;-11.5,-.866,0;-13.232,-2.866,0;-10.5,-2.5981,0;-11.5,3.134,0;-12.5,2.134,0;-10.5,2.134,0;-11.5,-2.866,0;-10.5,-.866,0;-11.5,1.134,0;-11.5,2.134,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-2.75,-2.1651,0;-11.067,-13.616,0;-12.799,-13.616,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-12,-21.866,0;-11,-21.866,0;-11.5,-22.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;-12,-14.866,0;-11,-14.866,0;-11.866,-12.366,0;-12.866,-12.366,0;-12.866,-4.366,0;-11.866,-4.366,0;-9,-2.2321,0;-9,-1.2321,0;3.5,3.0981,0;3.5,2.0981,0;-11,-20.866,0;-12,-20.866,0;1.5,2.0981,0;1.5,3.0981,0;-5,-1.2321,0;-5,-2.2321,0;-12,-15.866,0;-11,-15.866,0;-11.866,-11.366,0;-12.866,-11.366,0;-12.866,-5.366,0;-11.866,-5.366,0;-8,-2.2321,0;-8,-1.2321,0;2.5,3.0981,0;2.5,2.0981,0;-11,-19.866,0;-12,-19.866,0;-6,-1.2321,0;-6,-2.2321,0;-12,-16.866,0;-11,-16.866,0;-11.866,-10.366,0;-12.866,-10.366,0;-12.866,-6.366,0;-11.866,-6.366,0;-7,-2.2321,0;-7,-1.2321,0;-11,-18.866,0;-12,-18.866,0;-12,-17.866,0;-11,-17.866,0;-11.866,-9.366,0;-12.866,-9.366,0;-12.866,-7.366,0;-11.866,-7.366,0;-11.866,-8.366,0;-12.866,-8.366,0;-12,-1.866,0;-11,-1.866,0;-11,.134,0;-12,.134,0;-12,-.866,0;-12.75,2.567,0;-10.25,1.701,0;
Duplicates	ChEBI188142
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188142.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188142.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188142.sdf