CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192225_p0 (105876)

Formula C₃₈H₆₉O₈P

MW 684.93

InChIKey QAILTPMANOZZIV-HCXDKFGHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 115

Rotat_Bonds 38

Unbranched_Chain 19

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 11.76

logP 11.0116

PSA 129.17

MR 198

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -516.05491

PM7_Total_Energy_ev -8142.28028

PM7_Electronic_Energy_ev -103809.18969

PM7_Dipole_Debye 3.90546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.274

PM7_LUMO_Energy_ev -0.38

PM7_COSMO_Area_square_ang 640.41

PM7_COSMO_Volue_cubic_ang 980.08

PM7_Electron_Affinity_ev 0.38

PM7_Ionization_Energy_ev 9.274

PM7_Energy_Gap_ev 8.894

PM7_Global_Hardness_ev 4.447

PM7_Global_Softness_ev 0.22487069934787496

PM7_Chemical_Potential_ev -4.827

PM7_Electronigativity_ev 4.827

PM7_Back_Donation_Energy_ev -1.11175

PM7_Electrophilicity_ev 2.6197356644929166

OPENEYE_Name [(1~{R})-1-(pentadecanoyloxymethyl)-2-phosphonooxy-ethyl] (5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoate

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

Canonical_SMILES CCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CCCCCCCCC)COP(=O)(O)O

InChI 1/C38H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,20-21,25,27,36H,3-16,19,22-24,26,28-35H2,1-2H3,(H2,41,42,43)/f/h41-42H

InChI_3D 1S/C38H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,20-21,25,27,36H,3-16,19,22-24,26,28-35H2,1-2H3,(H2,41,42,43)/b18-17-,21-20-,27-25-/t36-/m1/s1

AuxInfo 1/1/N:9,10,17,18,22,23,26,27,28,30,24,32,20,34,14,35,6,4,12,2,1,33,11,31,3,29,5,25,13,21,19,15,16,36,37,38,7,8,39,40,41,42,43,44,46,45,47/E:(41,42,43)/F:9,10,17,18,22,23,26,27,28,30,24,32,20,34,14,35,6,4,12,2,1,33,11,31,3,29,5,25,13,21,19,15,16,36,37,38,7,8,39,40,42,43,41,44,46,45,47/E:(41,42)/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13s16;s14;s15;s17;s18;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31;s32;s33s34;;;s36s37;d7;d8;;;;s7s36;s8s38;s37;d41s42s43s46;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;s36;s37;s37;s38;s42;s43;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;5.866,4.2321,0;3.5,2.5981,0;-8,-3.4641,0;5.866,18.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;5.866,5.2321,0;2.5,2.5981,0;-7,-3.4641,0;5.866,17.2321,0;1.5,2.5981,0;-2,-3.4641,0;5.866,6.2321,0;-6,-3.4641,0;5.866,16.2321,0;-3,-3.4641,0;5.866,7.2321,0;-5,-3.4641,0;5.866,15.2321,0;-4,-3.4641,0;5.866,8.2321,0;5.866,14.2321,0;5.866,9.2321,0;5.866,13.2321,0;5.866,10.2321,0;5.866,12.2321,0;5.866,11.2321,0;5,2.7321,0;5,.7321,0;5,1.7321,0;6.7321,3.7321,0;4,3.4641,0;5,-2.2679,0;6,-1.2679,0;4,-1.2679,0;5,3.7321,0;4,1.7321,0;5,-.2679,0;5,-1.2679,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;.25,-3.8971,0;-8,-2.9641,0;-8,-3.9641,0;-8.5,-3.4641,0;6.366,18.2321,0;5.366,18.2321,0;5.866,18.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;6.366,5.2321,0;5.366,5.2321,0;2.5,3.0981,0;2.5,2.0981,0;-7,-3.9641,0;-7,-2.9641,0;5.366,17.2321,0;6.366,17.2321,0;1.5,2.0981,0;1.5,3.0981,0;-2,-2.9641,0;-2,-3.9641,0;6.366,6.2321,0;5.366,6.2321,0;-6,-3.9641,0;-6,-2.9641,0;5.366,16.2321,0;6.366,16.2321,0;-3,-2.9641,0;-3,-3.9641,0;6.366,7.2321,0;5.366,7.2321,0;-5,-3.9641,0;-5,-2.9641,0;5.366,15.2321,0;6.366,15.2321,0;-4,-2.9641,0;-4,-3.9641,0;6.366,8.2321,0;5.366,8.2321,0;5.366,14.2321,0;6.366,14.2321,0;6.366,9.2321,0;5.366,9.2321,0;5.366,13.2321,0;6.366,13.2321,0;6.366,10.2321,0;5.366,10.2321,0;5.366,12.2321,0;6.366,12.2321,0;6.366,11.2321,0;5.366,11.2321,0;5.5,2.7321,0;4.5,2.7321,0;4.5,.7321,0;5.5,.7321,0;5.5,1.7321,0;6.25,-1.701,0;3.75,-.8349,0;

Duplicates ChEBI192225_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192225_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192225_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192225_p0.sdf

Formula	C₃₈H₆₉O₈P
MW	684.93
InChIKey	QAILTPMANOZZIV-HCXDKFGHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	115
Rotat_Bonds	38
Unbranched_Chain	19
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	11.76
logP	11.0116
PSA	129.17
MR	198
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-516.05491
PM7_Total_Energy_ev	-8142.28028
PM7_Electronic_Energy_ev	-103809.18969
PM7_Dipole_Debye	3.90546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.274
PM7_LUMO_Energy_ev	-0.38
PM7_COSMO_Area_square_ang	640.41
PM7_COSMO_Volue_cubic_ang	980.08
PM7_Electron_Affinity_ev	0.38
PM7_Ionization_Energy_ev	9.274
PM7_Energy_Gap_ev	8.894
PM7_Global_Hardness_ev	4.447
PM7_Global_Softness_ev	0.22487069934787496
PM7_Chemical_Potential_ev	-4.827
PM7_Electronigativity_ev	4.827
PM7_Back_Donation_Energy_ev	-1.11175
PM7_Electrophilicity_ev	2.6197356644929166
OPENEYE_Name	[(1~{R})-1-(pentadecanoyloxymethyl)-2-phosphonooxy-ethyl] (5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoate
SMILES	C(=CCC=CCCCCCCCC)CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CCCCCCCCC)COP(=O)(O)O
InChI	1/C38H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,20-21,25,27,36H,3-16,19,22-24,26,28-35H2,1-2H3,(H2,41,42,43)/f/h41-42H
InChI_3D	1S/C38H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,20-21,25,27,36H,3-16,19,22-24,26,28-35H2,1-2H3,(H2,41,42,43)/b18-17-,21-20-,27-25-/t36-/m1/s1
AuxInfo	1/1/N:9,10,17,18,22,23,26,27,28,30,24,32,20,34,14,35,6,4,12,2,1,33,11,31,3,29,5,25,13,21,19,15,16,36,37,38,7,8,39,40,41,42,43,44,46,45,47/E:(41,42,43)/F:9,10,17,18,22,23,26,27,28,30,24,32,20,34,14,35,6,4,12,2,1,33,11,31,3,29,5,25,13,21,19,15,16,36,37,38,7,8,39,40,42,43,41,44,46,45,47/E:(41,42)/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13s16;s14;s15;s17;s18;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31;s32;s33s34;;;s36s37;d7;d8;;;;s7s36;s8s38;s37;d41s42s43s46;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;s36;s37;s37;s38;s42;s43;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;5.866,4.2321,0;3.5,2.5981,0;-8,-3.4641,0;5.866,18.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;5.866,5.2321,0;2.5,2.5981,0;-7,-3.4641,0;5.866,17.2321,0;1.5,2.5981,0;-2,-3.4641,0;5.866,6.2321,0;-6,-3.4641,0;5.866,16.2321,0;-3,-3.4641,0;5.866,7.2321,0;-5,-3.4641,0;5.866,15.2321,0;-4,-3.4641,0;5.866,8.2321,0;5.866,14.2321,0;5.866,9.2321,0;5.866,13.2321,0;5.866,10.2321,0;5.866,12.2321,0;5.866,11.2321,0;5,2.7321,0;5,.7321,0;5,1.7321,0;6.7321,3.7321,0;4,3.4641,0;5,-2.2679,0;6,-1.2679,0;4,-1.2679,0;5,3.7321,0;4,1.7321,0;5,-.2679,0;5,-1.2679,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;.25,-3.8971,0;-8,-2.9641,0;-8,-3.9641,0;-8.5,-3.4641,0;6.366,18.2321,0;5.366,18.2321,0;5.866,18.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;6.366,5.2321,0;5.366,5.2321,0;2.5,3.0981,0;2.5,2.0981,0;-7,-3.9641,0;-7,-2.9641,0;5.366,17.2321,0;6.366,17.2321,0;1.5,2.0981,0;1.5,3.0981,0;-2,-2.9641,0;-2,-3.9641,0;6.366,6.2321,0;5.366,6.2321,0;-6,-3.9641,0;-6,-2.9641,0;5.366,16.2321,0;6.366,16.2321,0;-3,-2.9641,0;-3,-3.9641,0;6.366,7.2321,0;5.366,7.2321,0;-5,-3.9641,0;-5,-2.9641,0;5.366,15.2321,0;6.366,15.2321,0;-4,-2.9641,0;-4,-3.9641,0;6.366,8.2321,0;5.366,8.2321,0;5.366,14.2321,0;6.366,14.2321,0;6.366,9.2321,0;5.366,9.2321,0;5.366,13.2321,0;6.366,13.2321,0;6.366,10.2321,0;5.366,10.2321,0;5.366,12.2321,0;6.366,12.2321,0;6.366,11.2321,0;5.366,11.2321,0;5.5,2.7321,0;4.5,2.7321,0;4.5,.7321,0;5.5,.7321,0;5.5,1.7321,0;6.25,-1.701,0;3.75,-.8349,0;
Duplicates	ChEBI192225_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192225_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192225_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192225_p0.sdf