CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185998 (100573)

Formula C₄₁H₆₉O₇P

MW 704.97

InChIKey KPEBIWBYDZHMKV-MYFIFYGHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 117

Rotat_Bonds 37

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 11.28

logP 12.1069

PSA 112.1

MR 210.325

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -391.31155

PM7_Total_Energy_ev -8212.66892

PM7_Electronic_Energy_ev -100024.41484

PM7_Dipole_Debye 3.07283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.022

PM7_LUMO_Energy_ev -0.511

PM7_COSMO_Area_square_ang 703.49

PM7_COSMO_Volue_cubic_ang 1006.28

PM7_Electron_Affinity_ev 0.511

PM7_Ionization_Energy_ev 9.022

PM7_Energy_Gap_ev 8.511

PM7_Global_Hardness_ev 4.2555

PM7_Global_Softness_ev 0.2349900129244507

PM7_Chemical_Potential_ev -4.7665

PM7_Electronigativity_ev 4.7665

PM7_Back_Donation_Energy_ev -1.063875

PM7_Electrophilicity_ev 2.6694304135824227

OPENEYE_Name [(1~{R})-1-[[(~{Z})-hexadec-1-enoxy]methyl]-2-phosphonooxy-ethyl] (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)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)O

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

InChI 1/C41H69O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(42)48-40(39-47-49(43,44)45)38-46-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,35,37,40H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-34,36,38-39H2,1-2H3,(H2,43,44,45)/f/h43-44H

InChI_3D 1S/C41H69O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(42)48-40(39-47-49(43,44)45)38-46-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,35,37,40H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-34,36,38-39H2,1-2H3,(H2,43,44,45)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-,37-35-/t40-/m1/s1

AuxInfo 1/1/N:16,17,23,27,11,29,9,31,21,33,7,35,5,37,19,38,3,36,1,18,2,4,20,6,34,8,32,22,30,10,28,12,25,24,13,26,14,39,40,41,15,42,43,44,45,46,48,47,49/E:(43,44,45)/F:16,17,23,27,11,29,9,31,21,33,7,35,5,37,19,38,3,36,1,18,2,4,20,6,34,8,32,22,30,10,28,12,25,24,13,26,14,39,40,41,15,42,44,45,43,46,48,47,49/E:(43,44)/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s16;s12;s13;s15s24;s17;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;;;s39s40;d15;;;;s14s39;s15s41;s40;d43s44s45s48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;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;s44;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-5,-1.7321,0;-2,6.9282,0;-5.5,-2.5981,0;-1.5,7.7942,0;3.0981,8.5622,0;2.5981,9.4282,0;-.2679,9.6603,0;-4.5,-4.3301,0;17.0981,8.5622,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-5,-3.4641,0;-2,8.6603,0;4.0981,8.5622,0;-1.134,9.1603,0;16.0981,8.5622,0;5.0981,8.5622,0;15.0981,8.5622,0;6.0981,8.5622,0;14.0981,8.5622,0;7.0981,8.5622,0;13.0981,8.5622,0;8.0981,8.5622,0;12.0981,8.5622,0;9.0981,8.5622,0;11.0981,8.5622,0;10.0981,8.5622,0;1.0981,10.2942,0;.0981,12.0263,0;.5981,11.1603,0;.5981,9.1603,0;-1.4019,14.6244,0;-.0359,14.2583,0;-1.7679,13.2583,0;1.5981,9.4282,0;-.2679,10.6603,0;-.4019,12.8923,0;-.9019,13.7583,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-2.75,-2.1651,0;-.5,5.1962,0;-5.25,-1.299,0;-2.5,6.9282,0;-6,-2.5981,0;-1,7.7942,0;2.8481,8.1292,0;2.8481,9.8612,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;17.0981,9.0622,0;17.0981,8.0622,0;17.5981,8.5622,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-2.25,9.0933,0;-2.433,8.4103,0;4.0981,9.0622,0;4.0981,8.0622,0;-.884,8.7272,0;-1.384,9.5933,0;16.0981,8.0622,0;16.0981,9.0622,0;5.0981,9.0622,0;5.0981,8.0622,0;15.0981,8.0622,0;15.0981,9.0622,0;6.0981,9.0622,0;6.0981,8.0622,0;14.0981,8.0622,0;14.0981,9.0622,0;7.0981,9.0622,0;7.0981,8.0622,0;13.0981,8.0622,0;13.0981,9.0622,0;8.0981,9.0622,0;8.0981,8.0622,0;12.0981,8.0622,0;12.0981,9.0622,0;9.0981,9.0622,0;9.0981,8.0622,0;11.0981,8.0622,0;11.0981,9.0622,0;10.0981,9.0622,0;10.0981,8.0622,0;1.5311,10.5442,0;.6651,10.0442,0;-.3349,11.7763,0;.5311,12.2763,0;1.0311,11.4103,0;-.0359,14.7583,0;-1.7679,12.7583,0;

Duplicates ChEBI185998

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185998.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185998.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185998.sdf

Formula	C₄₁H₆₉O₇P
MW	704.97
InChIKey	KPEBIWBYDZHMKV-MYFIFYGHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	117
Rotat_Bonds	37
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	11.28
logP	12.1069
PSA	112.1
MR	210.325
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-391.31155
PM7_Total_Energy_ev	-8212.66892
PM7_Electronic_Energy_ev	-100024.41484
PM7_Dipole_Debye	3.07283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.022
PM7_LUMO_Energy_ev	-0.511
PM7_COSMO_Area_square_ang	703.49
PM7_COSMO_Volue_cubic_ang	1006.28
PM7_Electron_Affinity_ev	0.511
PM7_Ionization_Energy_ev	9.022
PM7_Energy_Gap_ev	8.511
PM7_Global_Hardness_ev	4.2555
PM7_Global_Softness_ev	0.2349900129244507
PM7_Chemical_Potential_ev	-4.7665
PM7_Electronigativity_ev	4.7665
PM7_Back_Donation_Energy_ev	-1.063875
PM7_Electrophilicity_ev	2.6694304135824227
OPENEYE_Name	[(1~{R})-1-[[(~{Z})-hexadec-1-enoxy]methyl]-2-phosphonooxy-ethyl] (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)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)COP(=O)(O)O
InChI	1/C41H69O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(42)48-40(39-47-49(43,44)45)38-46-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,35,37,40H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-34,36,38-39H2,1-2H3,(H2,43,44,45)/f/h43-44H
InChI_3D	1S/C41H69O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(42)48-40(39-47-49(43,44)45)38-46-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,35,37,40H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-34,36,38-39H2,1-2H3,(H2,43,44,45)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-,37-35-/t40-/m1/s1
AuxInfo	1/1/N:16,17,23,27,11,29,9,31,21,33,7,35,5,37,19,38,3,36,1,18,2,4,20,6,34,8,32,22,30,10,28,12,25,24,13,26,14,39,40,41,15,42,43,44,45,46,48,47,49/E:(43,44,45)/F:16,17,23,27,11,29,9,31,21,33,7,35,5,37,19,38,3,36,1,18,2,4,20,6,34,8,32,22,30,10,28,12,25,24,13,26,14,39,40,41,15,42,44,45,43,46,48,47,49/E:(43,44)/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s16;s12;s13;s15s24;s17;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;;;s39s40;d15;;;;s14s39;s15s41;s40;d43s44s45s48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;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;s44;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-5,-1.7321,0;-2,6.9282,0;-5.5,-2.5981,0;-1.5,7.7942,0;3.0981,8.5622,0;2.5981,9.4282,0;-.2679,9.6603,0;-4.5,-4.3301,0;17.0981,8.5622,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-5,-3.4641,0;-2,8.6603,0;4.0981,8.5622,0;-1.134,9.1603,0;16.0981,8.5622,0;5.0981,8.5622,0;15.0981,8.5622,0;6.0981,8.5622,0;14.0981,8.5622,0;7.0981,8.5622,0;13.0981,8.5622,0;8.0981,8.5622,0;12.0981,8.5622,0;9.0981,8.5622,0;11.0981,8.5622,0;10.0981,8.5622,0;1.0981,10.2942,0;.0981,12.0263,0;.5981,11.1603,0;.5981,9.1603,0;-1.4019,14.6244,0;-.0359,14.2583,0;-1.7679,13.2583,0;1.5981,9.4282,0;-.2679,10.6603,0;-.4019,12.8923,0;-.9019,13.7583,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-2.75,-2.1651,0;-.5,5.1962,0;-5.25,-1.299,0;-2.5,6.9282,0;-6,-2.5981,0;-1,7.7942,0;2.8481,8.1292,0;2.8481,9.8612,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;17.0981,9.0622,0;17.0981,8.0622,0;17.5981,8.5622,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-2.25,9.0933,0;-2.433,8.4103,0;4.0981,9.0622,0;4.0981,8.0622,0;-.884,8.7272,0;-1.384,9.5933,0;16.0981,8.0622,0;16.0981,9.0622,0;5.0981,9.0622,0;5.0981,8.0622,0;15.0981,8.0622,0;15.0981,9.0622,0;6.0981,9.0622,0;6.0981,8.0622,0;14.0981,8.0622,0;14.0981,9.0622,0;7.0981,9.0622,0;7.0981,8.0622,0;13.0981,8.0622,0;13.0981,9.0622,0;8.0981,9.0622,0;8.0981,8.0622,0;12.0981,8.0622,0;12.0981,9.0622,0;9.0981,9.0622,0;9.0981,8.0622,0;11.0981,8.0622,0;11.0981,9.0622,0;10.0981,9.0622,0;10.0981,8.0622,0;1.5311,10.5442,0;.6651,10.0442,0;-.3349,11.7763,0;.5311,12.2763,0;1.0311,11.4103,0;-.0359,14.7583,0;-1.7679,12.7583,0;
Duplicates	ChEBI185998
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185998.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185998.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185998.sdf