CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186107 (100667)

Formula C₂₅H₄₅O₉P

MW 520.6

InChIKey LRGUKMWMPRQYIR-CYSPOYASNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 79

Rotat_Bonds 28

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.34

logP 5.5673

PSA 146.24

MR 136.657

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -515.00257

PM7_Total_Energy_ev -6516.24434

PM7_Electronic_Energy_ev -64043.20319

PM7_Dipole_Debye 1.53143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.597

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 530.58

PM7_COSMO_Volue_cubic_ang 696.34

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 9.597

PM7_Energy_Gap_ev 9.221

PM7_Global_Hardness_ev 4.6105

PM7_Global_Softness_ev 0.21689621516104543

PM7_Chemical_Potential_ev -4.9865

PM7_Electronigativity_ev 4.9865

PM7_Back_Donation_Energy_ev -1.152625

PM7_Electrophilicity_ev 2.696581959657304

OPENEYE_Name [(2~{R})-2-(4-oxobutanoyloxy)-3-phosphonooxy-propyl] (~{Z})-octadec-9-enoate

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCC=O

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

InChI 1/C25H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24(27)32-21-23(22-33-35(29,30)31)34-25(28)19-17-20-26/h9-10,20,23H,2-8,11-19,21-22H2,1H3,(H2,29,30,31)/f/h29-30H

InChI_3D 1S/C25H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24(27)32-21-23(22-33-35(29,30)31)34-25(28)19-17-20-26/h9-10,20,23H,2-8,11-19,21-22H2,1H3,(H2,29,30,31)/b10-9-/t23-/m1/s1

AuxInfo 1/1/N:6,12,16,20,22,18,14,8,2,1,7,13,17,21,19,15,9,10,11,3,23,24,25,4,5,26,27,28,29,30,31,32,34,33,35/E:(29,30,31)/F:6,12,16,20,22,18,14,8,2,1,7,13,17,21,19,15,9,10,11,3,23,24,25,4,5,26,27,28,30,31,29,32,34,33,35/E:(29,30)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5s9;s6;s7;s8;s10;s12;s13;s14;s15;s16;s17s19;s18s20;;;s23s24;d3;d4;d5;;;;s4s23;s5s25;s24;d29s30s31s34;s1;s2;s3;s6;s6;s6;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;s30;s31;/rC:;-.5,-.866,0;-9.4641,5.6603,0;-4,6.9282,0;-6.866,7.1603,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-8.5981,6.1603,0;-3.5,6.0622,0;-7.732,6.6603,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-10.3301,6.1603,0;-3.5,7.7942,0;-6,6.6603,0;-8,12.1244,0;-6.634,11.7583,0;-8.366,10.7583,0;-5,6.9282,0;-6.866,8.1603,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-.25,-1.299,0;-9.4641,5.1603,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-8.8481,6.5933,0;-8.3481,5.7272,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.482,6.2272,0;-7.982,7.0933,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.567,8.9103,0;-6.634,12.2583,0;-8.366,10.2583,0;

Duplicates ChEBI186107

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186107.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186107.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186107.sdf

Formula	C₂₅H₄₅O₉P
MW	520.6
InChIKey	LRGUKMWMPRQYIR-CYSPOYASNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	79
Rotat_Bonds	28
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.34
logP	5.5673
PSA	146.24
MR	136.657
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-515.00257
PM7_Total_Energy_ev	-6516.24434
PM7_Electronic_Energy_ev	-64043.20319
PM7_Dipole_Debye	1.53143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.597
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	530.58
PM7_COSMO_Volue_cubic_ang	696.34
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	9.597
PM7_Energy_Gap_ev	9.221
PM7_Global_Hardness_ev	4.6105
PM7_Global_Softness_ev	0.21689621516104543
PM7_Chemical_Potential_ev	-4.9865
PM7_Electronigativity_ev	4.9865
PM7_Back_Donation_Energy_ev	-1.152625
PM7_Electrophilicity_ev	2.696581959657304
OPENEYE_Name	[(2~{R})-2-(4-oxobutanoyloxy)-3-phosphonooxy-propyl] (~{Z})-octadec-9-enoate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCC=O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC=O)COP(=O)(O)O
InChI	1/C25H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24(27)32-21-23(22-33-35(29,30)31)34-25(28)19-17-20-26/h9-10,20,23H,2-8,11-19,21-22H2,1H3,(H2,29,30,31)/f/h29-30H
InChI_3D	1S/C25H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24(27)32-21-23(22-33-35(29,30)31)34-25(28)19-17-20-26/h9-10,20,23H,2-8,11-19,21-22H2,1H3,(H2,29,30,31)/b10-9-/t23-/m1/s1
AuxInfo	1/1/N:6,12,16,20,22,18,14,8,2,1,7,13,17,21,19,15,9,10,11,3,23,24,25,4,5,26,27,28,29,30,31,32,34,33,35/E:(29,30,31)/F:6,12,16,20,22,18,14,8,2,1,7,13,17,21,19,15,9,10,11,3,23,24,25,4,5,26,27,28,30,31,29,32,34,33,35/E:(29,30)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5s9;s6;s7;s8;s10;s12;s13;s14;s15;s16;s17s19;s18s20;;;s23s24;d3;d4;d5;;;;s4s23;s5s25;s24;d29s30s31s34;s1;s2;s3;s6;s6;s6;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;s30;s31;/rC:;-.5,-.866,0;-9.4641,5.6603,0;-4,6.9282,0;-6.866,7.1603,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-8.5981,6.1603,0;-3.5,6.0622,0;-7.732,6.6603,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-10.3301,6.1603,0;-3.5,7.7942,0;-6,6.6603,0;-8,12.1244,0;-6.634,11.7583,0;-8.366,10.7583,0;-5,6.9282,0;-6.866,8.1603,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-.25,-1.299,0;-9.4641,5.1603,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-8.8481,6.5933,0;-8.3481,5.7272,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.482,6.2272,0;-7.982,7.0933,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.567,8.9103,0;-6.634,12.2583,0;-8.366,10.2583,0;
Duplicates	ChEBI186107
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186107.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186107.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186107.sdf