CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185957_s0 (100532)

Formula C₄₈H₉₁O₁₀P

MW 859.21

InChIKey RETKWHIEDVYXCL-ALWMSJCMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 150

Number_Heavy_Atoms 59

Number_Rings 0

Number_Bonds 149

Rotat_Bonds 51

Unbranched_Chain 21

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 14.67

logP 13.3438

PSA 158.63

MR 248.791

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -665.94227

PM7_Total_Energy_ev -10259.409

PM7_Electronic_Energy_ev -152092.45578

PM7_Dipole_Debye 7.3924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.688

PM7_LUMO_Energy_ev -0.164

PM7_COSMO_Area_square_ang 759.26

PM7_COSMO_Volue_cubic_ang 1220.98

PM7_Electron_Affinity_ev 0.164

PM7_Ionization_Energy_ev 9.688

PM7_Energy_Gap_ev 9.524

PM7_Global_Hardness_ev 4.762

PM7_Global_Softness_ev 0.20999580008399832

PM7_Chemical_Potential_ev -4.926

PM7_Electronigativity_ev 4.926

PM7_Back_Donation_Energy_ev -1.1905

PM7_Electrophilicity_ev 2.5478240235195297

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-icos-11-enoyl]oxy-ethyl] (~{Z})-docos-11-enoate

SMILES C(=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCC=CCCCCCCCCCC)CCCCCCCC

Canonical_SMILES CCCCCCCCCC/C=CCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCCCCCCC/C=CCCCCCCCC

InChI 1/C48H91O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h18,20-22,45-46,49-50H,3-17,19,23-44H2,1-2H3,(H,53,54)/f/h53H

InChI_3D 1S/C48H91O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h18,20-22,45-46,49-50H,3-17,19,23-44H2,1-2H3,(H,53,54)/b20-18-,22-21-/t45-,46+/m0/s1

AuxInfo 1/1/N:8,7,16,15,24,23,32,31,39,33,42,25,36,17,28,9,20,1,12,2,4,3,10,11,18,19,26,27,34,35,40,41,37,38,29,30,21,22,13,14,43,45,44,46,47,48,5,6,52,53,49,50,51,54,55,57,58,56,59/E:(53,54)/F:8,7,16,15,24,23,32,31,39,33,42,25,36,17,28,9,20,1,12,2,4,3,10,11,18,19,26,27,34,35,40,41,37,38,29,30,21,22,13,14,43,45,44,46,47,48,5,6,52,53,49,50,54,51,55,57,58,56,59/rA:150cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s31;s26;s27;s28;s29;s30;s32;s34s37;s35s38;s36s39;;;;;s43s45;s44s46;d5;d6;;s43;s47;;s5s44;s6s48;s45;s46;d51s54s57s58;s1;s2;s3;s4;s7;s7;s7;s8;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;s48;s52;s53;s54;/rC:;-.5,-.866,0;-12.134,11.5,0;-13,12,0;-10.5,-.866,0;-12.134,1.5,0;-4,6.9282,0;-13,22,0;-.5,.866,0;-1.5,-.866,0;-12.134,10.5,0;-13,13,0;-9.5,-.866,0;-12.134,2.5,0;-3.5,6.0622,0;-13,21,0;-1,1.7321,0;-2.5,-.866,0;-12.134,9.5,0;-13,14,0;-8.5,-.866,0;-12.134,3.5,0;-3,5.1962,0;-13,20,0;-1.5,2.5981,0;-3.5,-.866,0;-12.134,8.5,0;-13,15,0;-7.5,-.866,0;-12.134,4.5,0;-2.5,4.3301,0;-13,19,0;-2,3.4641,0;-4.5,-.866,0;-12.134,7.5,0;-13,16,0;-6.5,-.866,0;-12.134,5.5,0;-13,18,0;-5.5,-.866,0;-12.134,6.5,0;-13,17,0;-16,4,0;-12,0,0;-16,2,0;-14,0,0;-16,3,0;-13,0,0;-11,-1.7321,0;-11.268,1,0;-17,0,0;-16,5,0;-17,3,0;-16,-1,0;-11,0,0;-13,1,0;-16,1,0;-15,0,0;-16,0,0;.5,0,0;-.25,-1.299,0;-11.701,11.75,0;-13.433,11.75,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-12.5,22,0;-13.5,22,0;-13,22.5,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-12.634,10.5,0;-11.634,10.5,0;-12.5,13,0;-13.5,13,0;-9.5,-1.366,0;-9.5,-.366,0;-11.634,2.5,0;-12.634,2.5,0;-3.067,6.3122,0;-3.933,5.8122,0;-13.5,21,0;-12.5,21,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-12.634,9.5,0;-11.634,9.5,0;-12.5,14,0;-13.5,14,0;-8.5,-1.366,0;-8.5,-.366,0;-11.634,3.5,0;-12.634,3.5,0;-2.567,5.4462,0;-3.433,4.9462,0;-13.5,20,0;-12.5,20,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-12.634,8.5,0;-11.634,8.5,0;-12.5,15,0;-13.5,15,0;-7.5,-1.366,0;-7.5,-.366,0;-11.634,4.5,0;-12.634,4.5,0;-2.067,4.5801,0;-2.933,4.0801,0;-13.5,19,0;-12.5,19,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-12.634,7.5,0;-11.634,7.5,0;-12.5,16,0;-13.5,16,0;-6.5,-1.366,0;-6.5,-.366,0;-11.634,5.5,0;-12.634,5.5,0;-13.5,18,0;-12.5,18,0;-5.5,-.366,0;-5.5,-1.366,0;-12.634,6.5,0;-11.634,6.5,0;-12.5,17,0;-13.5,17,0;-15.5,4,0;-16.5,4,0;-12,-.5,0;-12,.5,0;-16.5,2,0;-15.5,2,0;-14,.5,0;-14,-.5,0;-15.5,3,0;-13,-.5,0;-15.567,5.25,0;-17.25,3.433,0;-16.433,-1.25,0;

Duplicates ChEBI185957_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185957_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185957_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185957_s0.sdf

Formula	C₄₈H₉₁O₁₀P
MW	859.21
InChIKey	RETKWHIEDVYXCL-ALWMSJCMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	150
Number_Heavy_Atoms	59
Number_Rings	0
Number_Bonds	149
Rotat_Bonds	51
Unbranched_Chain	21
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	14.67
logP	13.3438
PSA	158.63
MR	248.791
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-665.94227
PM7_Total_Energy_ev	-10259.409
PM7_Electronic_Energy_ev	-152092.45578
PM7_Dipole_Debye	7.3924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.688
PM7_LUMO_Energy_ev	-0.164
PM7_COSMO_Area_square_ang	759.26
PM7_COSMO_Volue_cubic_ang	1220.98
PM7_Electron_Affinity_ev	0.164
PM7_Ionization_Energy_ev	9.688
PM7_Energy_Gap_ev	9.524
PM7_Global_Hardness_ev	4.762
PM7_Global_Softness_ev	0.20999580008399832
PM7_Chemical_Potential_ev	-4.926
PM7_Electronigativity_ev	4.926
PM7_Back_Donation_Energy_ev	-1.1905
PM7_Electrophilicity_ev	2.5478240235195297
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-icos-11-enoyl]oxy-ethyl] (~{Z})-docos-11-enoate
SMILES	C(=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCC=CCCCCCCCCCC)CCCCCCCC
Canonical_SMILES	CCCCCCCCCC/C=CCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCCCCCCC/C=CCCCCCCCC
InChI	1/C48H91O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h18,20-22,45-46,49-50H,3-17,19,23-44H2,1-2H3,(H,53,54)/f/h53H
InChI_3D	1S/C48H91O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h18,20-22,45-46,49-50H,3-17,19,23-44H2,1-2H3,(H,53,54)/b20-18-,22-21-/t45-,46+/m0/s1
AuxInfo	1/1/N:8,7,16,15,24,23,32,31,39,33,42,25,36,17,28,9,20,1,12,2,4,3,10,11,18,19,26,27,34,35,40,41,37,38,29,30,21,22,13,14,43,45,44,46,47,48,5,6,52,53,49,50,51,54,55,57,58,56,59/E:(53,54)/F:8,7,16,15,24,23,32,31,39,33,42,25,36,17,28,9,20,1,12,2,4,3,10,11,18,19,26,27,34,35,40,41,37,38,29,30,21,22,13,14,43,45,44,46,47,48,5,6,52,53,49,50,54,51,55,57,58,56,59/rA:150cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s31;s26;s27;s28;s29;s30;s32;s34s37;s35s38;s36s39;;;;;s43s45;s44s46;d5;d6;;s43;s47;;s5s44;s6s48;s45;s46;d51s54s57s58;s1;s2;s3;s4;s7;s7;s7;s8;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;s48;s52;s53;s54;/rC:;-.5,-.866,0;-12.134,11.5,0;-13,12,0;-10.5,-.866,0;-12.134,1.5,0;-4,6.9282,0;-13,22,0;-.5,.866,0;-1.5,-.866,0;-12.134,10.5,0;-13,13,0;-9.5,-.866,0;-12.134,2.5,0;-3.5,6.0622,0;-13,21,0;-1,1.7321,0;-2.5,-.866,0;-12.134,9.5,0;-13,14,0;-8.5,-.866,0;-12.134,3.5,0;-3,5.1962,0;-13,20,0;-1.5,2.5981,0;-3.5,-.866,0;-12.134,8.5,0;-13,15,0;-7.5,-.866,0;-12.134,4.5,0;-2.5,4.3301,0;-13,19,0;-2,3.4641,0;-4.5,-.866,0;-12.134,7.5,0;-13,16,0;-6.5,-.866,0;-12.134,5.5,0;-13,18,0;-5.5,-.866,0;-12.134,6.5,0;-13,17,0;-16,4,0;-12,0,0;-16,2,0;-14,0,0;-16,3,0;-13,0,0;-11,-1.7321,0;-11.268,1,0;-17,0,0;-16,5,0;-17,3,0;-16,-1,0;-11,0,0;-13,1,0;-16,1,0;-15,0,0;-16,0,0;.5,0,0;-.25,-1.299,0;-11.701,11.75,0;-13.433,11.75,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-12.5,22,0;-13.5,22,0;-13,22.5,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-12.634,10.5,0;-11.634,10.5,0;-12.5,13,0;-13.5,13,0;-9.5,-1.366,0;-9.5,-.366,0;-11.634,2.5,0;-12.634,2.5,0;-3.067,6.3122,0;-3.933,5.8122,0;-13.5,21,0;-12.5,21,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-12.634,9.5,0;-11.634,9.5,0;-12.5,14,0;-13.5,14,0;-8.5,-1.366,0;-8.5,-.366,0;-11.634,3.5,0;-12.634,3.5,0;-2.567,5.4462,0;-3.433,4.9462,0;-13.5,20,0;-12.5,20,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-12.634,8.5,0;-11.634,8.5,0;-12.5,15,0;-13.5,15,0;-7.5,-1.366,0;-7.5,-.366,0;-11.634,4.5,0;-12.634,4.5,0;-2.067,4.5801,0;-2.933,4.0801,0;-13.5,19,0;-12.5,19,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-12.634,7.5,0;-11.634,7.5,0;-12.5,16,0;-13.5,16,0;-6.5,-1.366,0;-6.5,-.366,0;-11.634,5.5,0;-12.634,5.5,0;-13.5,18,0;-12.5,18,0;-5.5,-.366,0;-5.5,-1.366,0;-12.634,6.5,0;-11.634,6.5,0;-12.5,17,0;-13.5,17,0;-15.5,4,0;-16.5,4,0;-12,-.5,0;-12,.5,0;-16.5,2,0;-15.5,2,0;-14,.5,0;-14,-.5,0;-15.5,3,0;-13,-.5,0;-15.567,5.25,0;-17.25,3.433,0;-16.433,-1.25,0;
Duplicates	ChEBI185957_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185957_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185957_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185957_s0.sdf