CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184625_s0_p7 (99327)

Formula C₄₈H₇₄O₁₀P

MW 842.08

InChIKey OJQXZYUQNOHGMR-GBVSVXBLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 134

Number_Heavy_Atoms 59

Number_Rings 0

Number_Bonds 133

Rotat_Bonds 43

Unbranched_Chain 21

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 8.77

logP 11.5518

PSA 158.63

MR 244.999

ABS 0.11

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -511.39317

PM7_Total_Energy_ev -10026.16716

PM7_Electronic_Energy_ev -140595.38271

PM7_Dipole_Debye 21.58705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.315

PM7_LUMO_Energy_ev 2.335

PM7_COSMO_Area_square_ang 745.36

PM7_COSMO_Volue_cubic_ang 1219.22

PM7_Electron_Affinity_ev -2.335

PM7_Ionization_Energy_ev 5.315

PM7_Energy_Gap_ev 7.65

PM7_Global_Hardness_ev 3.825

PM7_Global_Softness_ev 0.26143790849673204

PM7_Chemical_Potential_ev -1.49

PM7_Electronigativity_ev 1.49

PM7_Back_Donation_Energy_ev -0.95625

PM7_Electrophilicity_ev 0.2902091503267974

OPENEYE_Name [(2~{S})-2,3-dihydroxypropyl] [(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-propyl] phosphate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC(CO)O

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@H](CO)O)O

InChI 1/C48H75O10P/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/h5,7,11-14,17-20,22,24-25,27-28,30-31,33-34,36,45-46,49-50H,3-4,6,8-10,15-16,21,23,26,29,32,35,37-44H2,1-2H3,(H,53,54)/p-1/fC48H74O10P/q-1

InChI_3D 1S/C48H75O10P/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/h5,7,11-14,17-20,22,24-25,27-28,30-31,33-34,36,45-46,49-50H,3-4,6,8-10,15-16,21,23,26,29,32,35,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t45-,46+/m0/s1

AuxInfo 1/1/N:23,24,33,39,17,42,13,41,29,36,9,20,5,16,26,32,3,12,1,8,25,2,28,4,7,27,11,6,31,10,15,30,19,14,35,18,40,34,37,38,43,45,44,46,47,48,21,22,52,53,49,50,51,54,55,57,58,56,59/E:(53,54)/F:m/E:m/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;s1s2;s3s5;s4s6;s7s8;s9s13;s10s14;s11s15;s12s16;s17s23;s18;s19;s20;s21;s22s34;s24;s35s37;s36;s39s41;;;;;s43s45;s44s46;d21;d22;;s43;s47;;s21s44;s22s48;s45;s46;d51s54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;8.134,12.9641,0;8.134,14.9641,0;-3,-1.7321,0;2,3.4641,0;9,12.4641,0;7.268,15.4641,0;-5,-1.7321,0;4,3.4641,0;9,10.4641,0;7.268,17.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;9.866,9.9641,0;6.4019,17.9641,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;6.4019,22.9641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;8.134,13.9641,0;-4,-1.7321,0;3,3.4641,0;9,11.4641,0;7.268,16.4641,0;-5,-3.4641,0;5.5,4.3301,0;9.866,8.9641,0;6.4019,18.9641,0;9.866,6.9641,0;6.5,4.3301,0;6.4019,21.9641,0;9.866,7.9641,0;6.4019,19.9641,0;6.4019,20.9641,0;9,-3.5359,0;9,4.4641,0;9,-1.5359,0;9,2.4641,0;9,-2.5359,0;9,3.4641,0;10.7321,5.4641,0;8,5.1962,0;8,.4641,0;9,-4.5359,0;10,-2.5359,0;10,.4641,0;9,5.4641,0;8,3.4641,0;9,-.5359,0;9,1.4641,0;9,.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;7.701,12.7141,0;8.567,15.2141,0;-2.75,-2.1651,0;1.75,3.8971,0;9.433,12.7141,0;6.8349,15.2141,0;-5.25,-1.299,0;4.25,3.0311,0;8.567,10.2141,0;7.701,17.7141,0;-6,-2.5981,0;4.25,4.7631,0;10.299,10.2141,0;5.9689,17.7141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;6.9019,22.9641,0;5.9019,22.9641,0;6.4019,23.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;8.634,13.9641,0;7.634,13.9641,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;8.5,11.4641,0;9.5,11.4641,0;7.768,16.4641,0;6.768,16.4641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;9.366,8.9641,0;10.366,8.9641,0;6.9019,18.9641,0;5.9019,18.9641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;5.9019,21.9641,0;6.9019,21.9641,0;9.366,7.9641,0;10.366,7.9641,0;6.9019,19.9641,0;5.9019,19.9641,0;5.9019,20.9641,0;6.9019,20.9641,0;8.5,-3.5359,0;9.5,-3.5359,0;9.5,4.4641,0;8.5,4.4641,0;9.5,-1.5359,0;8.5,-1.5359,0;8.5,2.4641,0;9.5,2.4641,0;8.5,-2.5359,0;9.5,3.4641,0;8.567,-4.7859,0;10.25,-2.9689,0;

Duplicates ChEBI184625_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184625_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184625_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184625_s0_p7.sdf

Formula	C₄₈H₇₄O₁₀P
MW	842.08
InChIKey	OJQXZYUQNOHGMR-GBVSVXBLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	134
Number_Heavy_Atoms	59
Number_Rings	0
Number_Bonds	133
Rotat_Bonds	43
Unbranched_Chain	21
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	8.77
logP	11.5518
PSA	158.63
MR	244.999
ABS	0.11
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-511.39317
PM7_Total_Energy_ev	-10026.16716
PM7_Electronic_Energy_ev	-140595.38271
PM7_Dipole_Debye	21.58705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.315
PM7_LUMO_Energy_ev	2.335
PM7_COSMO_Area_square_ang	745.36
PM7_COSMO_Volue_cubic_ang	1219.22
PM7_Electron_Affinity_ev	-2.335
PM7_Ionization_Energy_ev	5.315
PM7_Energy_Gap_ev	7.65
PM7_Global_Hardness_ev	3.825
PM7_Global_Softness_ev	0.26143790849673204
PM7_Chemical_Potential_ev	-1.49
PM7_Electronigativity_ev	1.49
PM7_Back_Donation_Energy_ev	-0.95625
PM7_Electrophilicity_ev	0.2902091503267974
OPENEYE_Name	[(2~{S})-2,3-dihydroxypropyl] [(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC(CO)O
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C48H75O10P/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/h5,7,11-14,17-20,22,24-25,27-28,30-31,33-34,36,45-46,49-50H,3-4,6,8-10,15-16,21,23,26,29,32,35,37-44H2,1-2H3,(H,53,54)/p-1/fC48H74O10P/q-1
InChI_3D	1S/C48H75O10P/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/h5,7,11-14,17-20,22,24-25,27-28,30-31,33-34,36,45-46,49-50H,3-4,6,8-10,15-16,21,23,26,29,32,35,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t45-,46+/m0/s1
AuxInfo	1/1/N:23,24,33,39,17,42,13,41,29,36,9,20,5,16,26,32,3,12,1,8,25,2,28,4,7,27,11,6,31,10,15,30,19,14,35,18,40,34,37,38,43,45,44,46,47,48,21,22,52,53,49,50,51,54,55,57,58,56,59/E:(53,54)/F:m/E:m/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;s1s2;s3s5;s4s6;s7s8;s9s13;s10s14;s11s15;s12s16;s17s23;s18;s19;s20;s21;s22s34;s24;s35s37;s36;s39s41;;;;;s43s45;s44s46;d21;d22;;s43;s47;;s21s44;s22s48;s45;s46;d51s54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;8.134,12.9641,0;8.134,14.9641,0;-3,-1.7321,0;2,3.4641,0;9,12.4641,0;7.268,15.4641,0;-5,-1.7321,0;4,3.4641,0;9,10.4641,0;7.268,17.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;9.866,9.9641,0;6.4019,17.9641,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;6.4019,22.9641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;8.134,13.9641,0;-4,-1.7321,0;3,3.4641,0;9,11.4641,0;7.268,16.4641,0;-5,-3.4641,0;5.5,4.3301,0;9.866,8.9641,0;6.4019,18.9641,0;9.866,6.9641,0;6.5,4.3301,0;6.4019,21.9641,0;9.866,7.9641,0;6.4019,19.9641,0;6.4019,20.9641,0;9,-3.5359,0;9,4.4641,0;9,-1.5359,0;9,2.4641,0;9,-2.5359,0;9,3.4641,0;10.7321,5.4641,0;8,5.1962,0;8,.4641,0;9,-4.5359,0;10,-2.5359,0;10,.4641,0;9,5.4641,0;8,3.4641,0;9,-.5359,0;9,1.4641,0;9,.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;7.701,12.7141,0;8.567,15.2141,0;-2.75,-2.1651,0;1.75,3.8971,0;9.433,12.7141,0;6.8349,15.2141,0;-5.25,-1.299,0;4.25,3.0311,0;8.567,10.2141,0;7.701,17.7141,0;-6,-2.5981,0;4.25,4.7631,0;10.299,10.2141,0;5.9689,17.7141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;6.9019,22.9641,0;5.9019,22.9641,0;6.4019,23.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;8.634,13.9641,0;7.634,13.9641,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;8.5,11.4641,0;9.5,11.4641,0;7.768,16.4641,0;6.768,16.4641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;9.366,8.9641,0;10.366,8.9641,0;6.9019,18.9641,0;5.9019,18.9641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;5.9019,21.9641,0;6.9019,21.9641,0;9.366,7.9641,0;10.366,7.9641,0;6.9019,19.9641,0;5.9019,19.9641,0;5.9019,20.9641,0;6.9019,20.9641,0;8.5,-3.5359,0;9.5,-3.5359,0;9.5,4.4641,0;8.5,4.4641,0;9.5,-1.5359,0;8.5,-1.5359,0;8.5,2.4641,0;9.5,2.4641,0;8.5,-2.5359,0;9.5,3.4641,0;8.567,-4.7859,0;10.25,-2.9689,0;
Duplicates	ChEBI184625_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184625_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184625_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184625_s0_p7.sdf