CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187803 (102203)

Formula C₄₃H₈₃O₇P

MW 743.1

InChIKey CUSJYMQGUCLAQJ-XAIUAXLWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 134

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 133

Rotat_Bonds 44

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 15.54

logP 14.0071

PSA 112.1

MR 222.309

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -531.54219

PM7_Total_Energy_ev -8651.34392

PM7_Electronic_Energy_ev -115135.92809

PM7_Dipole_Debye 1.79449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.161

PM7_LUMO_Energy_ev -0.298

PM7_COSMO_Area_square_ang 707.15

PM7_COSMO_Volue_cubic_ang 1085.04

PM7_Electron_Affinity_ev 0.298

PM7_Ionization_Energy_ev 9.161

PM7_Energy_Gap_ev 8.863

PM7_Global_Hardness_ev 4.4315

PM7_Global_Softness_ev 0.2256572266726842

PM7_Chemical_Potential_ev -4.7295

PM7_Electronigativity_ev 4.7295

PM7_Back_Donation_Energy_ev -1.107875

PM7_Electrophilicity_ev 2.5237696321787206

OPENEYE_Name [(1~{R})-1-[[(~{Z})-octadec-1-enoxy]methyl]-2-phosphonooxy-ethyl] (~{Z})-docos-11-enoate

SMILES C(=CCCCCCCCCCC)CCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCCCC)COP(=O)(O)O

InChI 1/C43H83O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(44)50-42(41-49-51(45,46)47)40-48-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h21-22,37,39,42H,3-20,23-36,38,40-41H2,1-2H3,(H2,45,46,47)/f/h45-46H

InChI_3D 1S/C43H83O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(44)50-42(41-49-51(45,46)47)40-48-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h21-22,37,39,42H,3-20,23-36,38,40-41H2,1-2H3,(H2,45,46,47)/b22-21-,39-37-/t42-/m1/s1

AuxInfo 1/1/N:6,7,12,13,18,19,24,25,30,31,33,35,27,37,21,39,15,40,9,38,2,1,8,14,36,20,34,26,28,32,22,29,16,23,10,17,3,11,4,41,42,43,5,44,45,46,47,48,50,49,51/E:(45,46,47)/F:6,7,12,13,18,19,24,25,30,31,33,35,27,37,21,39,15,40,9,38,2,1,8,14,36,20,34,26,28,32,22,29,16,23,10,17,3,11,4,41,42,43,5,44,46,47,45,48,50,49,51/E:(45,46)/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s29;s27s30;s28;s31;s34;s35;s36;s37;s38s39;;;s41s42;d5;;;;s4s41;s5s43;s42;d45s46s47s50;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;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;s46;s47;/rC:;-.5,-.866,0;-5.634,12.0263,0;-4.7679,11.5263,0;-5,8.6603,0;4.5,-9.5263,0;-5.634,28.0263,0;-.5,.866,0;0,-1.7321,0;-5.634,13.0263,0;-4.5,7.7942,0;4,-8.6603,0;-5.634,27.0263,0;-1,1.7321,0;.5,-2.5981,0;-5.634,14.0263,0;-4,6.9282,0;3.5,-7.7942,0;-5.634,26.0263,0;-1.5,2.5981,0;1,-3.4641,0;-5.634,15.0263,0;-3.5,6.0622,0;3,-6.9282,0;-5.634,25.0263,0;-2,3.4641,0;1.5,-4.3301,0;-5.634,16.0263,0;-3,5.1962,0;2.5,-6.0622,0;-5.634,24.0263,0;-2.5,4.3301,0;2,-5.1962,0;-5.634,17.0263,0;-5.634,23.0263,0;-5.634,18.0263,0;-5.634,22.0263,0;-5.634,19.0263,0;-5.634,21.0263,0;-5.634,20.0263,0;-5.634,10.0263,0;-7.366,9.0263,0;-6.5,9.5263,0;-4.5,9.5263,0;-9.9641,7.5263,0;-9.5981,8.8923,0;-8.5981,7.1603,0;-4.7679,10.5263,0;-6,8.6603,0;-8.232,8.5263,0;-9.0981,8.0263,0;.5,0,0;-1,-.866,0;-6.067,11.7763,0;-4.3349,11.7763,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-5.134,28.0263,0;-6.134,28.0263,0;-5.634,28.5263,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-5.134,13.0263,0;-6.134,13.0263,0;-4.067,8.0442,0;-4.933,7.5442,0;3.567,-8.9103,0;4.433,-8.4103,0;-6.134,27.0263,0;-5.134,27.0263,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-5.134,14.0263,0;-6.134,14.0263,0;-3.567,7.1782,0;-4.433,6.6782,0;3.067,-8.0442,0;3.933,-7.5442,0;-6.134,26.0263,0;-5.134,26.0263,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-5.134,15.0263,0;-6.134,15.0263,0;-3.067,6.3122,0;-3.933,5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;-6.134,25.0263,0;-5.134,25.0263,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-5.134,16.0263,0;-6.134,16.0263,0;-2.567,5.4462,0;-3.433,4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;-6.134,24.0263,0;-5.134,24.0263,0;-2.933,4.0801,0;-2.067,4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;-5.134,17.0263,0;-6.134,17.0263,0;-6.134,23.0263,0;-5.134,23.0263,0;-5.134,18.0263,0;-6.134,18.0263,0;-6.134,22.0263,0;-5.134,22.0263,0;-5.134,19.0263,0;-6.134,19.0263,0;-6.134,21.0263,0;-5.134,21.0263,0;-5.134,20.0263,0;-6.134,20.0263,0;-5.884,10.4593,0;-5.384,9.5933,0;-7.116,8.5933,0;-7.616,9.4593,0;-6.75,9.9593,0;-10.0981,8.8923,0;-8.0981,7.1603,0;

Duplicates ChEBI187803

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187803.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187803.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187803.sdf

Formula	C₄₃H₈₃O₇P
MW	743.1
InChIKey	CUSJYMQGUCLAQJ-XAIUAXLWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	134
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	133
Rotat_Bonds	44
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	15.54
logP	14.0071
PSA	112.1
MR	222.309
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-531.54219
PM7_Total_Energy_ev	-8651.34392
PM7_Electronic_Energy_ev	-115135.92809
PM7_Dipole_Debye	1.79449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.161
PM7_LUMO_Energy_ev	-0.298
PM7_COSMO_Area_square_ang	707.15
PM7_COSMO_Volue_cubic_ang	1085.04
PM7_Electron_Affinity_ev	0.298
PM7_Ionization_Energy_ev	9.161
PM7_Energy_Gap_ev	8.863
PM7_Global_Hardness_ev	4.4315
PM7_Global_Softness_ev	0.2256572266726842
PM7_Chemical_Potential_ev	-4.7295
PM7_Electronigativity_ev	4.7295
PM7_Back_Donation_Energy_ev	-1.107875
PM7_Electrophilicity_ev	2.5237696321787206
OPENEYE_Name	[(1~{R})-1-[[(~{Z})-octadec-1-enoxy]methyl]-2-phosphonooxy-ethyl] (~{Z})-docos-11-enoate
SMILES	C(=CCCCCCCCCCC)CCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCCCC)COP(=O)(O)O
InChI	1/C43H83O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(44)50-42(41-49-51(45,46)47)40-48-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h21-22,37,39,42H,3-20,23-36,38,40-41H2,1-2H3,(H2,45,46,47)/f/h45-46H
InChI_3D	1S/C43H83O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(44)50-42(41-49-51(45,46)47)40-48-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h21-22,37,39,42H,3-20,23-36,38,40-41H2,1-2H3,(H2,45,46,47)/b22-21-,39-37-/t42-/m1/s1
AuxInfo	1/1/N:6,7,12,13,18,19,24,25,30,31,33,35,27,37,21,39,15,40,9,38,2,1,8,14,36,20,34,26,28,32,22,29,16,23,10,17,3,11,4,41,42,43,5,44,45,46,47,48,50,49,51/E:(45,46,47)/F:6,7,12,13,18,19,24,25,30,31,33,35,27,37,21,39,15,40,9,38,2,1,8,14,36,20,34,26,28,32,22,29,16,23,10,17,3,11,4,41,42,43,5,44,46,47,45,48,50,49,51/E:(45,46)/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s29;s27s30;s28;s31;s34;s35;s36;s37;s38s39;;;s41s42;d5;;;;s4s41;s5s43;s42;d45s46s47s50;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;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;s46;s47;/rC:;-.5,-.866,0;-5.634,12.0263,0;-4.7679,11.5263,0;-5,8.6603,0;4.5,-9.5263,0;-5.634,28.0263,0;-.5,.866,0;0,-1.7321,0;-5.634,13.0263,0;-4.5,7.7942,0;4,-8.6603,0;-5.634,27.0263,0;-1,1.7321,0;.5,-2.5981,0;-5.634,14.0263,0;-4,6.9282,0;3.5,-7.7942,0;-5.634,26.0263,0;-1.5,2.5981,0;1,-3.4641,0;-5.634,15.0263,0;-3.5,6.0622,0;3,-6.9282,0;-5.634,25.0263,0;-2,3.4641,0;1.5,-4.3301,0;-5.634,16.0263,0;-3,5.1962,0;2.5,-6.0622,0;-5.634,24.0263,0;-2.5,4.3301,0;2,-5.1962,0;-5.634,17.0263,0;-5.634,23.0263,0;-5.634,18.0263,0;-5.634,22.0263,0;-5.634,19.0263,0;-5.634,21.0263,0;-5.634,20.0263,0;-5.634,10.0263,0;-7.366,9.0263,0;-6.5,9.5263,0;-4.5,9.5263,0;-9.9641,7.5263,0;-9.5981,8.8923,0;-8.5981,7.1603,0;-4.7679,10.5263,0;-6,8.6603,0;-8.232,8.5263,0;-9.0981,8.0263,0;.5,0,0;-1,-.866,0;-6.067,11.7763,0;-4.3349,11.7763,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-5.134,28.0263,0;-6.134,28.0263,0;-5.634,28.5263,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-5.134,13.0263,0;-6.134,13.0263,0;-4.067,8.0442,0;-4.933,7.5442,0;3.567,-8.9103,0;4.433,-8.4103,0;-6.134,27.0263,0;-5.134,27.0263,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-5.134,14.0263,0;-6.134,14.0263,0;-3.567,7.1782,0;-4.433,6.6782,0;3.067,-8.0442,0;3.933,-7.5442,0;-6.134,26.0263,0;-5.134,26.0263,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-5.134,15.0263,0;-6.134,15.0263,0;-3.067,6.3122,0;-3.933,5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;-6.134,25.0263,0;-5.134,25.0263,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-5.134,16.0263,0;-6.134,16.0263,0;-2.567,5.4462,0;-3.433,4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;-6.134,24.0263,0;-5.134,24.0263,0;-2.933,4.0801,0;-2.067,4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;-5.134,17.0263,0;-6.134,17.0263,0;-6.134,23.0263,0;-5.134,23.0263,0;-5.134,18.0263,0;-6.134,18.0263,0;-6.134,22.0263,0;-5.134,22.0263,0;-5.134,19.0263,0;-6.134,19.0263,0;-6.134,21.0263,0;-5.134,21.0263,0;-5.134,20.0263,0;-6.134,20.0263,0;-5.884,10.4593,0;-5.384,9.5933,0;-7.116,8.5933,0;-7.616,9.4593,0;-6.75,9.9593,0;-10.0981,8.8923,0;-8.0981,7.1603,0;
Duplicates	ChEBI187803
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187803.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187803.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187803.sdf