CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186669 (101172)

Formula C₃₇H₆₅O₇P

MW 652.89

InChIKey KFQZKRVSCCEOAQ-SQBIMTKRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 109

Rotat_Bonds 35

Unbranched_Chain 18

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 10.61

logP 10.9945

PSA 112.1

MR 192.045

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -419.06735

PM7_Total_Energy_ev -7668.41771

PM7_Electronic_Energy_ev -88345.85829

PM7_Dipole_Debye 2.29671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -0.352

PM7_COSMO_Area_square_ang 673.98

PM7_COSMO_Volue_cubic_ang 940.65

PM7_Electron_Affinity_ev 0.352

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 8.746

PM7_Global_Hardness_ev 4.373

PM7_Global_Softness_ev 0.228675966155957

PM7_Chemical_Potential_ev -4.725

PM7_Electronigativity_ev 4.725

PM7_Back_Donation_Energy_ev -1.09325

PM7_Electrophilicity_ev 2.552666933455294

OPENEYE_Name [(1~{R})-1-[[(~{Z})-hexadec-1-enoxy]methyl]-2-phosphonooxy-ethyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate

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

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

InChI 1/C37H65O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,31,33,36H,3-4,6,8-10,12,14-16,18,20-21,23,25-30,32,34-35H2,1-2H3,(H2,39,40,41)/f/h39-40H

InChI_3D 1S/C37H65O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,31,33,36H,3-4,6,8-10,12,14-16,18,20-21,23,25-30,32,34-35H2,1-2H3,(H2,39,40,41)/b7-5-,13-11-,19-17-,24-22-,33-31-/t36-/m1/s1

AuxInfo 1/1/N:12,13,17,21,7,25,5,27,15,29,3,31,1,33,14,34,2,32,4,16,30,6,28,8,26,18,23,22,19,24,9,20,10,35,36,37,11,38,39,40,41,42,44,43,45/E:(39,40,41)/F:12,13,17,21,7,25,5,27,15,29,3,31,1,33,14,34,2,32,4,16,30,6,28,8,26,18,23,22,19,24,9,20,10,35,36,37,11,38,40,41,39,42,44,43,45/E:(39,40)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;s1s2;s3s5;s4s6;s7s12;s8;s9;s11;s13;s18;s19;s20s22;s21;s23;s25;s26;s27;s28;s29;s30;s31;s32s33;;;s35s36;d11;;;;s10s35;s11s37;s36;d39s40s41s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;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;s40;s41;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-4.134,12.8923,0;-3.2679,12.3923,0;-3.5,9.5263,0;-2,-3.4641,0;-4.134,26.8923,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-4.134,13.8923,0;-3,8.6603,0;-4.134,25.8923,0;-2,6.9282,0;-4.134,14.8923,0;-2.5,7.7942,0;-4.134,24.8923,0;-4.134,15.8923,0;-4.134,23.8923,0;-4.134,16.8923,0;-4.134,22.8923,0;-4.134,17.8923,0;-4.134,21.8923,0;-4.134,18.8923,0;-4.134,20.8923,0;-4.134,19.8923,0;-4.134,10.8923,0;-5.866,9.8923,0;-5,10.3923,0;-3,10.3923,0;-8.4641,8.3923,0;-8.0981,9.7583,0;-7.0981,8.0263,0;-3.2679,11.3923,0;-4.5,9.5263,0;-6.732,9.3923,0;-7.5981,8.8923,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-4.567,12.6423,0;-2.8349,12.6423,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-3.634,26.8923,0;-4.634,26.8923,0;-4.134,27.3923,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-3.634,13.8923,0;-4.634,13.8923,0;-2.567,8.9103,0;-3.433,8.4103,0;-4.634,25.8923,0;-3.634,25.8923,0;-2.433,6.6782,0;-1.567,7.1782,0;-3.634,14.8923,0;-4.634,14.8923,0;-2.067,8.0442,0;-2.933,7.5442,0;-4.634,24.8923,0;-3.634,24.8923,0;-3.634,15.8923,0;-4.634,15.8923,0;-4.634,23.8923,0;-3.634,23.8923,0;-3.634,16.8923,0;-4.634,16.8923,0;-4.634,22.8923,0;-3.634,22.8923,0;-3.634,17.8923,0;-4.634,17.8923,0;-4.634,21.8923,0;-3.634,21.8923,0;-3.634,18.8923,0;-4.634,18.8923,0;-4.634,20.8923,0;-3.634,20.8923,0;-3.634,19.8923,0;-4.634,19.8923,0;-4.384,11.3253,0;-3.884,10.4593,0;-5.616,9.4593,0;-6.116,10.3253,0;-5.25,10.8253,0;-8.5981,9.7583,0;-6.5981,8.0263,0;

Duplicates ChEBI186669

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186669.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186669.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186669.sdf

Formula	C₃₇H₆₅O₇P
MW	652.89
InChIKey	KFQZKRVSCCEOAQ-SQBIMTKRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	109
Rotat_Bonds	35
Unbranched_Chain	18
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	10.61
logP	10.9945
PSA	112.1
MR	192.045
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-419.06735
PM7_Total_Energy_ev	-7668.41771
PM7_Electronic_Energy_ev	-88345.85829
PM7_Dipole_Debye	2.29671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-0.352
PM7_COSMO_Area_square_ang	673.98
PM7_COSMO_Volue_cubic_ang	940.65
PM7_Electron_Affinity_ev	0.352
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	8.746
PM7_Global_Hardness_ev	4.373
PM7_Global_Softness_ev	0.228675966155957
PM7_Chemical_Potential_ev	-4.725
PM7_Electronigativity_ev	4.725
PM7_Back_Donation_Energy_ev	-1.09325
PM7_Electrophilicity_ev	2.552666933455294
OPENEYE_Name	[(1~{R})-1-[[(~{Z})-hexadec-1-enoxy]methyl]-2-phosphonooxy-ethyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)COP(=O)(O)O
InChI	1/C37H65O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,31,33,36H,3-4,6,8-10,12,14-16,18,20-21,23,25-30,32,34-35H2,1-2H3,(H2,39,40,41)/f/h39-40H
InChI_3D	1S/C37H65O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,31,33,36H,3-4,6,8-10,12,14-16,18,20-21,23,25-30,32,34-35H2,1-2H3,(H2,39,40,41)/b7-5-,13-11-,19-17-,24-22-,33-31-/t36-/m1/s1
AuxInfo	1/1/N:12,13,17,21,7,25,5,27,15,29,3,31,1,33,14,34,2,32,4,16,30,6,28,8,26,18,23,22,19,24,9,20,10,35,36,37,11,38,39,40,41,42,44,43,45/E:(39,40,41)/F:12,13,17,21,7,25,5,27,15,29,3,31,1,33,14,34,2,32,4,16,30,6,28,8,26,18,23,22,19,24,9,20,10,35,36,37,11,38,40,41,39,42,44,43,45/E:(39,40)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;s1s2;s3s5;s4s6;s7s12;s8;s9;s11;s13;s18;s19;s20s22;s21;s23;s25;s26;s27;s28;s29;s30;s31;s32s33;;;s35s36;d11;;;;s10s35;s11s37;s36;d39s40s41s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;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;s40;s41;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-4.134,12.8923,0;-3.2679,12.3923,0;-3.5,9.5263,0;-2,-3.4641,0;-4.134,26.8923,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-4.134,13.8923,0;-3,8.6603,0;-4.134,25.8923,0;-2,6.9282,0;-4.134,14.8923,0;-2.5,7.7942,0;-4.134,24.8923,0;-4.134,15.8923,0;-4.134,23.8923,0;-4.134,16.8923,0;-4.134,22.8923,0;-4.134,17.8923,0;-4.134,21.8923,0;-4.134,18.8923,0;-4.134,20.8923,0;-4.134,19.8923,0;-4.134,10.8923,0;-5.866,9.8923,0;-5,10.3923,0;-3,10.3923,0;-8.4641,8.3923,0;-8.0981,9.7583,0;-7.0981,8.0263,0;-3.2679,11.3923,0;-4.5,9.5263,0;-6.732,9.3923,0;-7.5981,8.8923,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-4.567,12.6423,0;-2.8349,12.6423,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-3.634,26.8923,0;-4.634,26.8923,0;-4.134,27.3923,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-3.634,13.8923,0;-4.634,13.8923,0;-2.567,8.9103,0;-3.433,8.4103,0;-4.634,25.8923,0;-3.634,25.8923,0;-2.433,6.6782,0;-1.567,7.1782,0;-3.634,14.8923,0;-4.634,14.8923,0;-2.067,8.0442,0;-2.933,7.5442,0;-4.634,24.8923,0;-3.634,24.8923,0;-3.634,15.8923,0;-4.634,15.8923,0;-4.634,23.8923,0;-3.634,23.8923,0;-3.634,16.8923,0;-4.634,16.8923,0;-4.634,22.8923,0;-3.634,22.8923,0;-3.634,17.8923,0;-4.634,17.8923,0;-4.634,21.8923,0;-3.634,21.8923,0;-3.634,18.8923,0;-4.634,18.8923,0;-4.634,20.8923,0;-3.634,20.8923,0;-3.634,19.8923,0;-4.634,19.8923,0;-4.384,11.3253,0;-3.884,10.4593,0;-5.616,9.4593,0;-6.116,10.3253,0;-5.25,10.8253,0;-8.5981,9.7583,0;-6.5981,8.0263,0;
Duplicates	ChEBI186669
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186669.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186669.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186669.sdf