CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187523 (101938)

Formula C₄₂H₇₁O₈P

MW 734.99

InChIKey DAOYGHPUEZMQGK-XAIUAXLWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 121

Rotat_Bonds 39

Unbranched_Chain 21

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 11.77

logP 11.9

PSA 129.17

MR 215.806

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -458.60699

PM7_Total_Energy_ev -8658.85993

PM7_Electronic_Energy_ev -105865.61428

PM7_Dipole_Debye 1.67228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.457

PM7_LUMO_Energy_ev -0.489

PM7_COSMO_Area_square_ang 726.65

PM7_COSMO_Volue_cubic_ang 1047.42

PM7_Electron_Affinity_ev 0.489

PM7_Ionization_Energy_ev 9.457

PM7_Energy_Gap_ev 8.968

PM7_Global_Hardness_ev 4.484

PM7_Global_Softness_ev 0.22301516503122212

PM7_Chemical_Potential_ev -4.973

PM7_Electronigativity_ev 4.973

PM7_Back_Donation_Energy_ev -1.121

PM7_Electrophilicity_ev 2.7576638046387156

OPENEYE_Name [(2~{R})-2-heptadecanoyloxy-3-phosphonooxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CC/C=CC/C=C/C/C=CC/C=CC/C=CC/C=CCC

InChI 1/C42H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-41(43)48-38-40(39-49-51(45,46)47)50-42(44)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-26,30,32,40H,3-4,6,8-10,12,14-16,18,20,23-24,27-29,31,33-39H2,1-2H3,(H2,45,46,47)/f/h45-46H

InChI_3D 1S/C42H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-41(43)48-38-40(39-49-51(45,46)47)50-42(44)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-26,30,32,40H,3-4,6,8-10,12,14-16,18,20,23-24,27-29,31,33-39H2,1-2H3,(H2,45,46,47)/b7-5-,13-11-,19-17-,22-21-,26-25-,32-30-/t40-/m1/s1

AuxInfo 1/1/N:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,38,3,39,1,17,2,4,19,37,6,8,35,21,33,10,31,12,29,23,27,24,25,40,41,42,13,14,43,44,45,46,47,48,50,49,51/E:(45,46,47)/F:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,38,3,39,1,17,2,4,19,37,6,8,35,21,33,10,31,12,29,23,27,24,25,40,41,42,13,14,43,44,46,47,45,48,50,49,51/E:(45,46)/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13s23;s14;s16;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;;s40s41;d13;d14;;;;s13s40;s14s42;s41;d45s46s47s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s46;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-3,3.4641,0;-3,-1.7321,0;-4,3.4641,0;-5,-1.7321,0;-5,5.1962,0;-5.5,-2.5981,0;-6,5.1962,0;-7.5,7.7942,0;-5.866,10.1603,0;-4.5,-4.3301,0;-5.866,26.1603,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-4,-1.7321,0;-4.5,4.3301,0;-5,-3.4641,0;-6.5,6.0622,0;-7,6.9282,0;-5.866,11.1603,0;-5.866,25.1603,0;-5.866,12.1603,0;-5.866,24.1603,0;-5.866,13.1603,0;-5.866,23.1603,0;-5.866,14.1603,0;-5.866,22.1603,0;-5.866,15.1603,0;-5.866,21.1603,0;-5.866,16.1603,0;-5.866,20.1603,0;-5.866,17.1603,0;-5.866,19.1603,0;-5.866,18.1603,0;-6,8.6603,0;-4,8.6603,0;-5,8.6603,0;-8.5,7.7942,0;-6.7321,9.6603,0;-1,8.6603,0;-2,7.6603,0;-2,9.6603,0;-7,8.6603,0;-5,9.6603,0;-3,8.6603,0;-2,8.6603,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-2.75,3.8971,0;-2.75,-2.1651,0;-4.25,3.0311,0;-5.25,-1.299,0;-4.75,5.6292,0;-6,-2.5981,0;-6.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-6.366,26.1603,0;-5.366,26.1603,0;-5.866,26.6603,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-4,-1.2321,0;-4,-2.2321,0;-4.067,4.5801,0;-4.933,4.0801,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-6.067,6.3122,0;-6.933,5.8122,0;-7.433,6.6782,0;-6.567,7.1782,0;-6.366,11.1603,0;-5.366,11.1603,0;-5.366,25.1603,0;-6.366,25.1603,0;-6.366,12.1603,0;-5.366,12.1603,0;-5.366,24.1603,0;-6.366,24.1603,0;-6.366,13.1603,0;-5.366,13.1603,0;-5.366,23.1603,0;-6.366,23.1603,0;-6.366,14.1603,0;-5.366,14.1603,0;-5.366,22.1603,0;-6.366,22.1603,0;-6.366,15.1603,0;-5.366,15.1603,0;-5.366,21.1603,0;-6.366,21.1603,0;-6.366,16.1603,0;-5.366,16.1603,0;-5.366,20.1603,0;-6.366,20.1603,0;-6.366,17.1603,0;-5.366,17.1603,0;-5.366,19.1603,0;-6.366,19.1603,0;-6.366,18.1603,0;-5.366,18.1603,0;-6,8.1603,0;-6,9.1603,0;-4,9.1603,0;-4,8.1603,0;-5,8.1603,0;-1.567,7.4103,0;-2.433,9.9103,0;

Duplicates ChEBI187523

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187523.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187523.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187523.sdf

Formula	C₄₂H₇₁O₈P
MW	734.99
InChIKey	DAOYGHPUEZMQGK-XAIUAXLWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	121
Rotat_Bonds	39
Unbranched_Chain	21
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	11.77
logP	11.9
PSA	129.17
MR	215.806
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-458.60699
PM7_Total_Energy_ev	-8658.85993
PM7_Electronic_Energy_ev	-105865.61428
PM7_Dipole_Debye	1.67228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.457
PM7_LUMO_Energy_ev	-0.489
PM7_COSMO_Area_square_ang	726.65
PM7_COSMO_Volue_cubic_ang	1047.42
PM7_Electron_Affinity_ev	0.489
PM7_Ionization_Energy_ev	9.457
PM7_Energy_Gap_ev	8.968
PM7_Global_Hardness_ev	4.484
PM7_Global_Softness_ev	0.22301516503122212
PM7_Chemical_Potential_ev	-4.973
PM7_Electronigativity_ev	4.973
PM7_Back_Donation_Energy_ev	-1.121
PM7_Electrophilicity_ev	2.7576638046387156
OPENEYE_Name	[(2~{R})-2-heptadecanoyloxy-3-phosphonooxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CC/C=CC/C=C/C/C=CC/C=CC/C=CC/C=CCC
InChI	1/C42H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-41(43)48-38-40(39-49-51(45,46)47)50-42(44)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-26,30,32,40H,3-4,6,8-10,12,14-16,18,20,23-24,27-29,31,33-39H2,1-2H3,(H2,45,46,47)/f/h45-46H
InChI_3D	1S/C42H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-41(43)48-38-40(39-49-51(45,46)47)50-42(44)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-26,30,32,40H,3-4,6,8-10,12,14-16,18,20,23-24,27-29,31,33-39H2,1-2H3,(H2,45,46,47)/b7-5-,13-11-,19-17-,22-21-,26-25-,32-30-/t40-/m1/s1
AuxInfo	1/1/N:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,38,3,39,1,17,2,4,19,37,6,8,35,21,33,10,31,12,29,23,27,24,25,40,41,42,13,14,43,44,45,46,47,48,50,49,51/E:(45,46,47)/F:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,38,3,39,1,17,2,4,19,37,6,8,35,21,33,10,31,12,29,23,27,24,25,40,41,42,13,14,43,44,46,47,45,48,50,49,51/E:(45,46)/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13s23;s14;s16;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;;s40s41;d13;d14;;;;s13s40;s14s42;s41;d45s46s47s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s46;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-3,3.4641,0;-3,-1.7321,0;-4,3.4641,0;-5,-1.7321,0;-5,5.1962,0;-5.5,-2.5981,0;-6,5.1962,0;-7.5,7.7942,0;-5.866,10.1603,0;-4.5,-4.3301,0;-5.866,26.1603,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-4,-1.7321,0;-4.5,4.3301,0;-5,-3.4641,0;-6.5,6.0622,0;-7,6.9282,0;-5.866,11.1603,0;-5.866,25.1603,0;-5.866,12.1603,0;-5.866,24.1603,0;-5.866,13.1603,0;-5.866,23.1603,0;-5.866,14.1603,0;-5.866,22.1603,0;-5.866,15.1603,0;-5.866,21.1603,0;-5.866,16.1603,0;-5.866,20.1603,0;-5.866,17.1603,0;-5.866,19.1603,0;-5.866,18.1603,0;-6,8.6603,0;-4,8.6603,0;-5,8.6603,0;-8.5,7.7942,0;-6.7321,9.6603,0;-1,8.6603,0;-2,7.6603,0;-2,9.6603,0;-7,8.6603,0;-5,9.6603,0;-3,8.6603,0;-2,8.6603,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-2.75,3.8971,0;-2.75,-2.1651,0;-4.25,3.0311,0;-5.25,-1.299,0;-4.75,5.6292,0;-6,-2.5981,0;-6.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-6.366,26.1603,0;-5.366,26.1603,0;-5.866,26.6603,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-4,-1.2321,0;-4,-2.2321,0;-4.067,4.5801,0;-4.933,4.0801,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-6.067,6.3122,0;-6.933,5.8122,0;-7.433,6.6782,0;-6.567,7.1782,0;-6.366,11.1603,0;-5.366,11.1603,0;-5.366,25.1603,0;-6.366,25.1603,0;-6.366,12.1603,0;-5.366,12.1603,0;-5.366,24.1603,0;-6.366,24.1603,0;-6.366,13.1603,0;-5.366,13.1603,0;-5.366,23.1603,0;-6.366,23.1603,0;-6.366,14.1603,0;-5.366,14.1603,0;-5.366,22.1603,0;-6.366,22.1603,0;-6.366,15.1603,0;-5.366,15.1603,0;-5.366,21.1603,0;-6.366,21.1603,0;-6.366,16.1603,0;-5.366,16.1603,0;-5.366,20.1603,0;-6.366,20.1603,0;-6.366,17.1603,0;-5.366,17.1603,0;-5.366,19.1603,0;-6.366,19.1603,0;-6.366,18.1603,0;-5.366,18.1603,0;-6,8.1603,0;-6,9.1603,0;-4,9.1603,0;-4,8.1603,0;-5,8.1603,0;-1.567,7.4103,0;-2.433,9.9103,0;
Duplicates	ChEBI187523
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187523.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187523.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187523.sdf