CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185910 (100495)

Formula C₄₇H₇₉O₈P

MW 803.11

InChIKey STOWXHBCSKXNOR-UFPPRFCCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 135

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 134

Rotat_Bonds 43

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 13.18

logP 13.6265

PSA 129.17

MR 239.367

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -471.67641

PM7_Total_Energy_ev -9381.0801

PM7_Electronic_Energy_ev -130974.88952

PM7_Dipole_Debye 1.46148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.436

PM7_LUMO_Energy_ev -0.462

PM7_COSMO_Area_square_ang 711.66

PM7_COSMO_Volue_cubic_ang 1196.12

PM7_Electron_Affinity_ev 0.462

PM7_Ionization_Energy_ev 9.436

PM7_Energy_Gap_ev 8.974

PM7_Global_Hardness_ev 4.487

PM7_Global_Softness_ev 0.22286605749944283

PM7_Chemical_Potential_ev -4.949

PM7_Electronigativity_ev 4.949

PM7_Back_Donation_Energy_ev -1.12175

PM7_Electrophilicity_ev 2.7292847113884555

OPENEYE_Name [(1~{R})-1-[[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxymethyl]-2-phosphonooxy-ethyl] (~{Z})-docos-11-enoate

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

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

InChI 1/C47H79O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-25,29,31,35,37,45H,3-4,6,8-10,12,14-16,18,20-21,26-28,30,32-34,36,38-44H2,1-2H3,(H2,50,51,52)/f/h50-51H

InChI_3D 1S/C47H79O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-25,29,31,35,37,45H,3-4,6,8-10,12,14-16,18,20-21,26-28,30,32-34,36,38-44H2,1-2H3,(H2,50,51,52)/b7-5-,13-11-,19-17-,24-22-,25-23-,31-29-,37-35-/t45-/m1/s1

AuxInfo 1/1/N:17,18,24,30,11,34,9,38,22,42,7,44,5,40,20,36,3,32,1,27,19,14,2,13,4,26,21,31,6,35,8,39,23,43,10,41,12,37,25,33,28,29,45,46,47,15,16,48,49,50,51,52,53,55,54,56/E:(50,51,52)/F:17,18,24,30,11,34,9,38,22,42,7,44,5,40,20,36,3,32,1,27,19,14,2,13,4,26,21,31,6,35,8,39,23,43,10,41,12,37,25,33,28,29,45,46,47,15,16,48,49,51,52,50,53,55,54,56/E:(50,51)/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15s25;s16;s18;s26;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s41;s40s42;;;s45s46;d15;d16;;;;s15s45;s16s47;s46;d50s51s52s55;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;s51;s52;/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;-5.866,20.1603,0;-5,20.6603,0;-7.5,7.7942,0;-5.866,10.1603,0;-4.5,-4.3301,0;-5,30.6603,0;-.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;-5.866,19.1603,0;-5,21.6603,0;-7,6.9282,0;-5.866,11.1603,0;-5,29.6603,0;-5.866,18.1603,0;-5,22.6603,0;-5.866,12.1603,0;-5,28.6603,0;-5.866,17.1603,0;-5,23.6603,0;-5.866,13.1603,0;-5,27.6603,0;-5.866,16.1603,0;-5,24.6603,0;-5.866,14.1603,0;-5,26.6603,0;-5.866,15.1603,0;-5,25.6603,0;-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;-6.299,20.4103,0;-4.567,20.4103,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-5.5,30.6603,0;-4.5,30.6603,0;-5,31.1603,0;-.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;-5.366,19.1603,0;-6.366,19.1603,0;-5.5,21.6603,0;-4.5,21.6603,0;-7.433,6.6782,0;-6.567,7.1782,0;-6.366,11.1603,0;-5.366,11.1603,0;-4.5,29.6603,0;-5.5,29.6603,0;-5.366,18.1603,0;-6.366,18.1603,0;-5.5,22.6603,0;-4.5,22.6603,0;-6.366,12.1603,0;-5.366,12.1603,0;-4.5,28.6603,0;-5.5,28.6603,0;-5.366,17.1603,0;-6.366,17.1603,0;-5.5,23.6603,0;-4.5,23.6603,0;-6.366,13.1603,0;-5.366,13.1603,0;-4.5,27.6603,0;-5.5,27.6603,0;-5.366,16.1603,0;-6.366,16.1603,0;-5.5,24.6603,0;-4.5,24.6603,0;-6.366,14.1603,0;-5.366,14.1603,0;-4.5,26.6603,0;-5.5,26.6603,0;-5.366,15.1603,0;-6.366,15.1603,0;-5.5,25.6603,0;-4.5,25.6603,0;-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 ChEBI185910

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185910.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185910.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185910.sdf

Formula	C₄₇H₇₉O₈P
MW	803.11
InChIKey	STOWXHBCSKXNOR-UFPPRFCCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	135
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	134
Rotat_Bonds	43
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	13.18
logP	13.6265
PSA	129.17
MR	239.367
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-471.67641
PM7_Total_Energy_ev	-9381.0801
PM7_Electronic_Energy_ev	-130974.88952
PM7_Dipole_Debye	1.46148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.436
PM7_LUMO_Energy_ev	-0.462
PM7_COSMO_Area_square_ang	711.66
PM7_COSMO_Volue_cubic_ang	1196.12
PM7_Electron_Affinity_ev	0.462
PM7_Ionization_Energy_ev	9.436
PM7_Energy_Gap_ev	8.974
PM7_Global_Hardness_ev	4.487
PM7_Global_Softness_ev	0.22286605749944283
PM7_Chemical_Potential_ev	-4.949
PM7_Electronigativity_ev	4.949
PM7_Back_Donation_Energy_ev	-1.12175
PM7_Electrophilicity_ev	2.7292847113884555
OPENEYE_Name	[(1~{R})-1-[[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxymethyl]-2-phosphonooxy-ethyl] (~{Z})-docos-11-enoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCC=CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCC/C=CCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C47H79O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-25,29,31,35,37,45H,3-4,6,8-10,12,14-16,18,20-21,26-28,30,32-34,36,38-44H2,1-2H3,(H2,50,51,52)/f/h50-51H
InChI_3D	1S/C47H79O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-25,29,31,35,37,45H,3-4,6,8-10,12,14-16,18,20-21,26-28,30,32-34,36,38-44H2,1-2H3,(H2,50,51,52)/b7-5-,13-11-,19-17-,24-22-,25-23-,31-29-,37-35-/t45-/m1/s1
AuxInfo	1/1/N:17,18,24,30,11,34,9,38,22,42,7,44,5,40,20,36,3,32,1,27,19,14,2,13,4,26,21,31,6,35,8,39,23,43,10,41,12,37,25,33,28,29,45,46,47,15,16,48,49,50,51,52,53,55,54,56/E:(50,51,52)/F:17,18,24,30,11,34,9,38,22,42,7,44,5,40,20,36,3,32,1,27,19,14,2,13,4,26,21,31,6,35,8,39,23,43,10,41,12,37,25,33,28,29,45,46,47,15,16,48,49,51,52,50,53,55,54,56/E:(50,51)/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15s25;s16;s18;s26;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s41;s40s42;;;s45s46;d15;d16;;;;s15s45;s16s47;s46;d50s51s52s55;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;s51;s52;/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;-5.866,20.1603,0;-5,20.6603,0;-7.5,7.7942,0;-5.866,10.1603,0;-4.5,-4.3301,0;-5,30.6603,0;-.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;-5.866,19.1603,0;-5,21.6603,0;-7,6.9282,0;-5.866,11.1603,0;-5,29.6603,0;-5.866,18.1603,0;-5,22.6603,0;-5.866,12.1603,0;-5,28.6603,0;-5.866,17.1603,0;-5,23.6603,0;-5.866,13.1603,0;-5,27.6603,0;-5.866,16.1603,0;-5,24.6603,0;-5.866,14.1603,0;-5,26.6603,0;-5.866,15.1603,0;-5,25.6603,0;-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;-6.299,20.4103,0;-4.567,20.4103,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-5.5,30.6603,0;-4.5,30.6603,0;-5,31.1603,0;-.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;-5.366,19.1603,0;-6.366,19.1603,0;-5.5,21.6603,0;-4.5,21.6603,0;-7.433,6.6782,0;-6.567,7.1782,0;-6.366,11.1603,0;-5.366,11.1603,0;-4.5,29.6603,0;-5.5,29.6603,0;-5.366,18.1603,0;-6.366,18.1603,0;-5.5,22.6603,0;-4.5,22.6603,0;-6.366,12.1603,0;-5.366,12.1603,0;-4.5,28.6603,0;-5.5,28.6603,0;-5.366,17.1603,0;-6.366,17.1603,0;-5.5,23.6603,0;-4.5,23.6603,0;-6.366,13.1603,0;-5.366,13.1603,0;-4.5,27.6603,0;-5.5,27.6603,0;-5.366,16.1603,0;-6.366,16.1603,0;-5.5,24.6603,0;-4.5,24.6603,0;-6.366,14.1603,0;-5.366,14.1603,0;-4.5,26.6603,0;-5.5,26.6603,0;-5.366,15.1603,0;-6.366,15.1603,0;-5.5,25.6603,0;-4.5,25.6603,0;-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	ChEBI185910
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185910.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185910.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185910.sdf