CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186060 (100622)

Formula C₄₂H₇₅O₈P

MW 739.02

InChIKey BRZIEURNVJIWIV-XAIUAXLWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 41

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 13.08

logP 12.348

PSA 129.17

MR 216.754

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -514.67713

PM7_Total_Energy_ev -8714.48547

PM7_Electronic_Energy_ev -115027.41064

PM7_Dipole_Debye 4.14636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.506

PM7_LUMO_Energy_ev -0.144

PM7_COSMO_Area_square_ang 707.84

PM7_COSMO_Volue_cubic_ang 1047.23

PM7_Electron_Affinity_ev 0.144

PM7_Ionization_Energy_ev 9.506

PM7_Energy_Gap_ev 9.362

PM7_Global_Hardness_ev 4.681

PM7_Global_Softness_ev 0.21362956633198035

PM7_Chemical_Potential_ev -4.825

PM7_Electronigativity_ev 4.825

PM7_Back_Donation_Energy_ev -1.17025

PM7_Electrophilicity_ev 2.48671491134373

OPENEYE_Name [(1~{R})-1-(heptadecanoyloxymethyl)-2-phosphonooxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate

SMILES C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)COP(=O)(O)O

InChI 1/C42H75O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(44)50-40(39-49-51(45,46)47)38-48-41(43)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,40H,3-10,12,14-16,18,20,23-24,26,28-39H2,1-2H3,(H2,45,46,47)/f/h45-46H

InChI_3D 1S/C42H75O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(44)50-40(39-49-51(45,46)47)38-48-41(43)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,40H,3-10,12,14-16,18,20,23-24,26,28-39H2,1-2H3,(H2,45,46,47)/b13-11-,19-17-,22-21-,27-25-/t40-/m1/s1

AuxInfo 1/1/N:11,12,20,21,26,27,22,30,16,32,7,34,5,36,14,38,3,39,1,13,2,4,15,37,6,35,8,33,17,31,23,29,28,24,25,18,19,40,41,42,9,10,43,44,45,46,47,48,50,49,51/E:(45,46,47)/F:11,12,20,21,26,27,22,30,16,32,7,34,5,36,14,38,3,39,1,13,2,4,15,37,6,35,8,33,17,31,23,29,28,24,25,18,19,40,41,42,9,10,43,44,46,47,45,48,50,49,51/E:(45,46)/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s16;s17;s18;s19;s20s22;s21;s23s25;s24;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;;s40s41;d9;d10;;;;s9s40;s10s42;s41;d45s46s47s50;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;s46;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;10.366,5.0981,0;8,3.4641,0;-.5,-6.0622,0;10.366,21.0981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;10.366,6.0981,0;7,3.4641,0;-1,-5.1962,0;10.366,20.0981,0;-2,-3.4641,0;4,3.4641,0;10.366,7.0981,0;6,3.4641,0;-1.5,-4.3301,0;10.366,19.0981,0;5,3.4641,0;10.366,8.0981,0;10.366,18.0981,0;10.366,9.0981,0;10.366,17.0981,0;10.366,10.0981,0;10.366,16.0981,0;10.366,11.0981,0;10.366,15.0981,0;10.366,12.0981,0;10.366,14.0981,0;10.366,13.0981,0;9.5,3.5981,0;9.5,1.5981,0;9.5,2.5981,0;11.232,4.5981,0;8.5,4.3301,0;9.5,-1.4019,0;10.5,-.4019,0;8.5,-.4019,0;9.5,4.5981,0;8.5,2.5981,0;9.5,.5981,0;9.5,-.4019,0;.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;-3.5,-1.7321,0;1.75,3.8971,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10.866,21.0981,0;9.866,21.0981,0;10.366,21.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;10.866,6.0981,0;9.866,6.0981,0;7,3.9641,0;7,2.9641,0;-1.433,-5.4462,0;-.567,-4.9462,0;9.866,20.0981,0;10.866,20.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;10.866,7.0981,0;9.866,7.0981,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;9.866,19.0981,0;10.866,19.0981,0;5,2.9641,0;5,3.9641,0;10.866,8.0981,0;9.866,8.0981,0;9.866,18.0981,0;10.866,18.0981,0;10.866,9.0981,0;9.866,9.0981,0;9.866,17.0981,0;10.866,17.0981,0;10.866,10.0981,0;9.866,10.0981,0;9.866,16.0981,0;10.866,16.0981,0;10.866,11.0981,0;9.866,11.0981,0;9.866,15.0981,0;10.866,15.0981,0;10.866,12.0981,0;9.866,12.0981,0;9.866,14.0981,0;10.866,14.0981,0;10.866,13.0981,0;9.866,13.0981,0;10,3.5981,0;9,3.5981,0;9,1.5981,0;10,1.5981,0;10,2.5981,0;10.75,-.8349,0;8.25,.0311,0;

Duplicates ChEBI186060

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186060.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186060.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186060.sdf

Formula	C₄₂H₇₅O₈P
MW	739.02
InChIKey	BRZIEURNVJIWIV-XAIUAXLWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	41
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	13.08
logP	12.348
PSA	129.17
MR	216.754
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-514.67713
PM7_Total_Energy_ev	-8714.48547
PM7_Electronic_Energy_ev	-115027.41064
PM7_Dipole_Debye	4.14636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.506
PM7_LUMO_Energy_ev	-0.144
PM7_COSMO_Area_square_ang	707.84
PM7_COSMO_Volue_cubic_ang	1047.23
PM7_Electron_Affinity_ev	0.144
PM7_Ionization_Energy_ev	9.506
PM7_Energy_Gap_ev	9.362
PM7_Global_Hardness_ev	4.681
PM7_Global_Softness_ev	0.21362956633198035
PM7_Chemical_Potential_ev	-4.825
PM7_Electronigativity_ev	4.825
PM7_Back_Donation_Energy_ev	-1.17025
PM7_Electrophilicity_ev	2.48671491134373
OPENEYE_Name	[(1~{R})-1-(heptadecanoyloxymethyl)-2-phosphonooxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)COP(=O)(O)O
InChI	1/C42H75O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(44)50-40(39-49-51(45,46)47)38-48-41(43)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,40H,3-10,12,14-16,18,20,23-24,26,28-39H2,1-2H3,(H2,45,46,47)/f/h45-46H
InChI_3D	1S/C42H75O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(44)50-40(39-49-51(45,46)47)38-48-41(43)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,40H,3-10,12,14-16,18,20,23-24,26,28-39H2,1-2H3,(H2,45,46,47)/b13-11-,19-17-,22-21-,27-25-/t40-/m1/s1
AuxInfo	1/1/N:11,12,20,21,26,27,22,30,16,32,7,34,5,36,14,38,3,39,1,13,2,4,15,37,6,35,8,33,17,31,23,29,28,24,25,18,19,40,41,42,9,10,43,44,45,46,47,48,50,49,51/E:(45,46,47)/F:11,12,20,21,26,27,22,30,16,32,7,34,5,36,14,38,3,39,1,13,2,4,15,37,6,35,8,33,17,31,23,29,28,24,25,18,19,40,41,42,9,10,43,44,46,47,45,48,50,49,51/E:(45,46)/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s16;s17;s18;s19;s20s22;s21;s23s25;s24;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;;s40s41;d9;d10;;;;s9s40;s10s42;s41;d45s46s47s50;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;s46;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;10.366,5.0981,0;8,3.4641,0;-.5,-6.0622,0;10.366,21.0981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;10.366,6.0981,0;7,3.4641,0;-1,-5.1962,0;10.366,20.0981,0;-2,-3.4641,0;4,3.4641,0;10.366,7.0981,0;6,3.4641,0;-1.5,-4.3301,0;10.366,19.0981,0;5,3.4641,0;10.366,8.0981,0;10.366,18.0981,0;10.366,9.0981,0;10.366,17.0981,0;10.366,10.0981,0;10.366,16.0981,0;10.366,11.0981,0;10.366,15.0981,0;10.366,12.0981,0;10.366,14.0981,0;10.366,13.0981,0;9.5,3.5981,0;9.5,1.5981,0;9.5,2.5981,0;11.232,4.5981,0;8.5,4.3301,0;9.5,-1.4019,0;10.5,-.4019,0;8.5,-.4019,0;9.5,4.5981,0;8.5,2.5981,0;9.5,.5981,0;9.5,-.4019,0;.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;-3.5,-1.7321,0;1.75,3.8971,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10.866,21.0981,0;9.866,21.0981,0;10.366,21.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;10.866,6.0981,0;9.866,6.0981,0;7,3.9641,0;7,2.9641,0;-1.433,-5.4462,0;-.567,-4.9462,0;9.866,20.0981,0;10.866,20.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;10.866,7.0981,0;9.866,7.0981,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;9.866,19.0981,0;10.866,19.0981,0;5,2.9641,0;5,3.9641,0;10.866,8.0981,0;9.866,8.0981,0;9.866,18.0981,0;10.866,18.0981,0;10.866,9.0981,0;9.866,9.0981,0;9.866,17.0981,0;10.866,17.0981,0;10.866,10.0981,0;9.866,10.0981,0;9.866,16.0981,0;10.866,16.0981,0;10.866,11.0981,0;9.866,11.0981,0;9.866,15.0981,0;10.866,15.0981,0;10.866,12.0981,0;9.866,12.0981,0;9.866,14.0981,0;10.866,14.0981,0;10.866,13.0981,0;9.866,13.0981,0;10,3.5981,0;9,3.5981,0;9,1.5981,0;10,1.5981,0;10,2.5981,0;10.75,-.8349,0;8.25,.0311,0;
Duplicates	ChEBI186060
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186060.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186060.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186060.sdf