CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186340 (100881)

Formula C₃₆H₆₅O₈P

MW 656.88

InChIKey LTYYAYLMBQALJQ-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 36

Unbranched_Chain 17

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 10.77

logP 10.2314

PSA 129.17

MR 188.386

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -508.1966

PM7_Total_Energy_ev -7842.50531

PM7_Electronic_Energy_ev -96047.12164

PM7_Dipole_Debye 4.80329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.307

PM7_LUMO_Energy_ev -0.356

PM7_COSMO_Area_square_ang 610.22

PM7_COSMO_Volue_cubic_ang 926.99

PM7_Electron_Affinity_ev 0.356

PM7_Ionization_Energy_ev 9.307

PM7_Energy_Gap_ev 8.951

PM7_Global_Hardness_ev 4.4755

PM7_Global_Softness_ev 0.22343872193051056

PM7_Chemical_Potential_ev -4.8315

PM7_Electronigativity_ev 4.8315

PM7_Back_Donation_Energy_ev -1.118875

PM7_Electrophilicity_ev 2.6079088649312925

OPENEYE_Name [(1~{R})-1-(pentadecanoyloxymethyl)-2-phosphonooxy-ethyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate

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

Canonical_SMILES CCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)COP(=O)(O)O

InChI 1/C36H65O8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(38)44-34(33-43-45(39,40)41)32-42-35(37)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11,13,17-18,21,23,34H,3-10,12,14-16,19-20,22,24-33H2,1-2H3,(H2,39,40,41)/f/h39-40H

InChI_3D 1S/C36H65O8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(38)44-34(33-43-45(39,40)41)32-42-35(37)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11,13,17-18,21,23,34H,3-10,12,14-16,19-20,22,24-33H2,1-2H3,(H2,39,40,41)/b13-11-,18-17-,23-21-/t34-/m1/s1

AuxInfo 1/1/N:9,10,17,18,23,24,20,26,14,28,6,30,4,32,12,33,2,1,11,31,3,29,5,27,13,25,19,21,22,15,16,34,35,36,7,8,37,38,39,40,41,42,44,43,45/E:(39,40,41)/F:9,10,17,18,23,24,20,26,14,28,6,30,4,32,12,33,2,1,11,31,3,29,5,27,13,25,19,21,22,15,16,34,35,36,7,8,37,38,40,41,39,42,44,43,45/E:(39,40)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16s19;s17s20;s18;s21;s24;s25;s26;s27;s28;s29;s30;s31s32;;;s34s35;d7;d8;;;;s7s34;s8s36;s35;d39s40s41s44;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s40;s41;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;6.866,4.2321,0;4.5,2.5981,0;-.5,-6.0622,0;6.866,18.232,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;6.866,5.2321,0;3.5,2.5981,0;-1,-5.1962,0;6.866,17.232,0;1.5,2.5981,0;-2,-3.4641,0;6.866,6.2321,0;2.5,2.5981,0;-1.5,-4.3301,0;6.866,16.232,0;6.866,7.2321,0;6.866,15.2321,0;6.866,8.2321,0;6.866,14.2321,0;6.866,9.2321,0;6.866,13.2321,0;6.866,10.2321,0;6.866,12.2321,0;6.866,11.2321,0;6,2.7321,0;6,.7321,0;6,1.7321,0;7.7321,3.7321,0;5,3.4641,0;6,-2.2679,0;7,-1.2679,0;5,-1.2679,0;6,3.7321,0;5,1.7321,0;6,-.2679,0;6,-1.2679,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;7.366,18.232,0;6.366,18.232,0;6.866,18.732,0;-.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;7.366,5.2321,0;6.366,5.2321,0;3.5,3.0981,0;3.5,2.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;6.366,17.232,0;7.366,17.232,0;1.5,2.0981,0;1.5,3.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;7.366,6.2321,0;6.366,6.2321,0;2.5,3.0981,0;2.5,2.0981,0;-1.933,-4.5801,0;-1.067,-4.0801,0;6.366,16.232,0;7.366,16.232,0;7.366,7.2321,0;6.366,7.2321,0;6.366,15.2321,0;7.366,15.2321,0;7.366,8.2321,0;6.366,8.2321,0;6.366,14.2321,0;7.366,14.2321,0;7.366,9.2321,0;6.366,9.2321,0;6.366,13.2321,0;7.366,13.2321,0;7.366,10.2321,0;6.366,10.2321,0;6.366,12.2321,0;7.366,12.2321,0;7.366,11.2321,0;6.366,11.2321,0;6.5,2.7321,0;5.5,2.7321,0;5.5,.7321,0;6.5,.7321,0;6.5,1.7321,0;7.25,-1.701,0;4.75,-.8349,0;

Duplicates ChEBI186340

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186340.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186340.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186340.sdf

Formula	C₃₆H₆₅O₈P
MW	656.88
InChIKey	LTYYAYLMBQALJQ-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	36
Unbranched_Chain	17
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	10.77
logP	10.2314
PSA	129.17
MR	188.386
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-508.1966
PM7_Total_Energy_ev	-7842.50531
PM7_Electronic_Energy_ev	-96047.12164
PM7_Dipole_Debye	4.80329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.307
PM7_LUMO_Energy_ev	-0.356
PM7_COSMO_Area_square_ang	610.22
PM7_COSMO_Volue_cubic_ang	926.99
PM7_Electron_Affinity_ev	0.356
PM7_Ionization_Energy_ev	9.307
PM7_Energy_Gap_ev	8.951
PM7_Global_Hardness_ev	4.4755
PM7_Global_Softness_ev	0.22343872193051056
PM7_Chemical_Potential_ev	-4.8315
PM7_Electronigativity_ev	4.8315
PM7_Back_Donation_Energy_ev	-1.118875
PM7_Electrophilicity_ev	2.6079088649312925
OPENEYE_Name	[(1~{R})-1-(pentadecanoyloxymethyl)-2-phosphonooxy-ethyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate
SMILES	C(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)COP(=O)(O)O
InChI	1/C36H65O8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(38)44-34(33-43-45(39,40)41)32-42-35(37)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11,13,17-18,21,23,34H,3-10,12,14-16,19-20,22,24-33H2,1-2H3,(H2,39,40,41)/f/h39-40H
InChI_3D	1S/C36H65O8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(38)44-34(33-43-45(39,40)41)32-42-35(37)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11,13,17-18,21,23,34H,3-10,12,14-16,19-20,22,24-33H2,1-2H3,(H2,39,40,41)/b13-11-,18-17-,23-21-/t34-/m1/s1
AuxInfo	1/1/N:9,10,17,18,23,24,20,26,14,28,6,30,4,32,12,33,2,1,11,31,3,29,5,27,13,25,19,21,22,15,16,34,35,36,7,8,37,38,39,40,41,42,44,43,45/E:(39,40,41)/F:9,10,17,18,23,24,20,26,14,28,6,30,4,32,12,33,2,1,11,31,3,29,5,27,13,25,19,21,22,15,16,34,35,36,7,8,37,38,40,41,39,42,44,43,45/E:(39,40)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16s19;s17s20;s18;s21;s24;s25;s26;s27;s28;s29;s30;s31s32;;;s34s35;d7;d8;;;;s7s34;s8s36;s35;d39s40s41s44;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s40;s41;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;6.866,4.2321,0;4.5,2.5981,0;-.5,-6.0622,0;6.866,18.232,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;6.866,5.2321,0;3.5,2.5981,0;-1,-5.1962,0;6.866,17.232,0;1.5,2.5981,0;-2,-3.4641,0;6.866,6.2321,0;2.5,2.5981,0;-1.5,-4.3301,0;6.866,16.232,0;6.866,7.2321,0;6.866,15.2321,0;6.866,8.2321,0;6.866,14.2321,0;6.866,9.2321,0;6.866,13.2321,0;6.866,10.2321,0;6.866,12.2321,0;6.866,11.2321,0;6,2.7321,0;6,.7321,0;6,1.7321,0;7.7321,3.7321,0;5,3.4641,0;6,-2.2679,0;7,-1.2679,0;5,-1.2679,0;6,3.7321,0;5,1.7321,0;6,-.2679,0;6,-1.2679,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;7.366,18.232,0;6.366,18.232,0;6.866,18.732,0;-.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;7.366,5.2321,0;6.366,5.2321,0;3.5,3.0981,0;3.5,2.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;6.366,17.232,0;7.366,17.232,0;1.5,2.0981,0;1.5,3.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;7.366,6.2321,0;6.366,6.2321,0;2.5,3.0981,0;2.5,2.0981,0;-1.933,-4.5801,0;-1.067,-4.0801,0;6.366,16.232,0;7.366,16.232,0;7.366,7.2321,0;6.366,7.2321,0;6.366,15.2321,0;7.366,15.2321,0;7.366,8.2321,0;6.366,8.2321,0;6.366,14.2321,0;7.366,14.2321,0;7.366,9.2321,0;6.366,9.2321,0;6.366,13.2321,0;7.366,13.2321,0;7.366,10.2321,0;6.366,10.2321,0;6.366,12.2321,0;7.366,12.2321,0;7.366,11.2321,0;6.366,11.2321,0;6.5,2.7321,0;5.5,2.7321,0;5.5,.7321,0;6.5,.7321,0;6.5,1.7321,0;7.25,-1.701,0;4.75,-.8349,0;
Duplicates	ChEBI186340
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186340.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186340.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186340.sdf