CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186227 (100774)

Formula C₄₅H₈₅O₈P

MW 785.14

InChIKey KTDMYJDOWSUGOT-GMPCDCHFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 139

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 138

Rotat_Bonds 46

Unbranched_Chain 21

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 15.87

logP 13.9663

PSA 129.17

MR 232.123

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -586.52191

PM7_Total_Energy_ev -9220.04463

PM7_Electronic_Energy_ev -120422.04663

PM7_Dipole_Debye 4.75491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.523

PM7_LUMO_Energy_ev -0.092

PM7_COSMO_Area_square_ang 781.53

PM7_COSMO_Volue_cubic_ang 1141.57

PM7_Electron_Affinity_ev 0.092

PM7_Ionization_Energy_ev 9.523

PM7_Energy_Gap_ev 9.431

PM7_Global_Hardness_ev 4.7155

PM7_Global_Softness_ev 0.2120665889089174

PM7_Chemical_Potential_ev -4.8075

PM7_Electronigativity_ev 4.8075

PM7_Back_Donation_Energy_ev -1.178875

PM7_Electrophilicity_ev 2.4506474658042627

OPENEYE_Name [(2~{R})-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-3-phosphonooxy-propyl] docosanoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CC/C=CCCCCC)COP(=O)(O)O

InChI 1/C45H85O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,43H,3-11,13,15-17,19,21-42H2,1-2H3,(H2,48,49,50)/f/h48-49H

InChI_3D 1S/C45H85O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,43H,3-11,13,15-17,19,21-42H2,1-2H3,(H2,48,49,50)/b14-12-,20-18-/t43-/m1/s1

AuxInfo 1/1/N:8,7,15,14,21,20,25,16,29,10,32,3,34,1,36,9,38,2,40,4,42,41,11,39,37,17,35,22,33,26,31,30,27,28,23,24,18,19,12,13,43,44,45,5,6,46,47,48,49,50,51,53,52,54/E:(48,49,50)/F:8,7,15,14,21,20,25,16,29,10,32,3,34,1,36,9,38,2,40,4,42,41,11,39,37,17,35,22,33,26,31,30,27,28,23,24,18,19,12,13,43,44,45,5,6,46,47,49,50,48,51,53,52,54/E:(48,49)/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26s28;s27;s29;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40s41;;;s43s44;d5;d6;;;;s5s43;s6s45;s44;d48s49s50s53;s1;s2;s3;s4;s7;s7;s7;s8;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;s43;s44;s44;s45;s49;s50;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.866,4.2321,0;9.5,2.5981,0;2,-5.1962,0;11.866,25.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;11.866,5.2321,0;8.5,2.5981,0;1.5,-4.3301,0;11.866,24.2321,0;.5,-2.5981,0;1.5,2.5981,0;11.866,6.2321,0;7.5,2.5981,0;1,-3.4641,0;11.866,23.2321,0;2.5,2.5981,0;11.866,7.2321,0;6.5,2.5981,0;11.866,22.2321,0;3.5,2.5981,0;11.866,8.2321,0;5.5,2.5981,0;11.866,21.2321,0;4.5,2.5981,0;11.866,9.2321,0;11.866,20.2321,0;11.866,10.2321,0;11.866,19.2321,0;11.866,11.2321,0;11.866,18.2321,0;11.866,12.2321,0;11.866,17.2321,0;11.866,13.2321,0;11.866,16.2321,0;11.866,14.2321,0;11.866,15.2321,0;11,2.7321,0;11,.7321,0;11,1.7321,0;12.732,3.7321,0;10,3.4641,0;11,-2.2679,0;12,-1.2679,0;10,-1.2679,0;11,3.7321,0;10,1.7321,0;11,-.2679,0;11,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;12.366,25.2321,0;11.366,25.2321,0;11.866,25.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;12.366,5.2321,0;11.366,5.2321,0;8.5,3.0981,0;8.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;11.366,24.2321,0;12.366,24.2321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;12.366,6.2321,0;11.366,6.2321,0;7.5,3.0981,0;7.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;11.366,23.2321,0;12.366,23.2321,0;2.5,2.0981,0;2.5,3.0981,0;12.366,7.2321,0;11.366,7.2321,0;6.5,3.0981,0;6.5,2.0981,0;11.366,22.2321,0;12.366,22.2321,0;3.5,2.0981,0;3.5,3.0981,0;12.366,8.2321,0;11.366,8.2321,0;5.5,3.0981,0;5.5,2.0981,0;11.366,21.2321,0;12.366,21.2321,0;4.5,2.0981,0;4.5,3.0981,0;12.366,9.2321,0;11.366,9.2321,0;11.366,20.2321,0;12.366,20.2321,0;12.366,10.2321,0;11.366,10.2321,0;11.366,19.2321,0;12.366,19.2321,0;12.366,11.2321,0;11.366,11.2321,0;11.366,18.2321,0;12.366,18.2321,0;12.366,12.2321,0;11.366,12.2321,0;11.366,17.2321,0;12.366,17.2321,0;12.366,13.2321,0;11.366,13.2321,0;11.366,16.2321,0;12.366,16.2321,0;12.366,14.2321,0;11.366,14.2321,0;11.366,15.2321,0;12.366,15.2321,0;11.5,2.7321,0;10.5,2.7321,0;10.5,.7321,0;11.5,.7321,0;11.5,1.7321,0;12.25,-1.701,0;9.75,-.8349,0;

Duplicates ChEBI186227

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186227.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186227.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186227.sdf

Formula	C₄₅H₈₅O₈P
MW	785.14
InChIKey	KTDMYJDOWSUGOT-GMPCDCHFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	139
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	138
Rotat_Bonds	46
Unbranched_Chain	21
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	15.87
logP	13.9663
PSA	129.17
MR	232.123
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-586.52191
PM7_Total_Energy_ev	-9220.04463
PM7_Electronic_Energy_ev	-120422.04663
PM7_Dipole_Debye	4.75491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.523
PM7_LUMO_Energy_ev	-0.092
PM7_COSMO_Area_square_ang	781.53
PM7_COSMO_Volue_cubic_ang	1141.57
PM7_Electron_Affinity_ev	0.092
PM7_Ionization_Energy_ev	9.523
PM7_Energy_Gap_ev	9.431
PM7_Global_Hardness_ev	4.7155
PM7_Global_Softness_ev	0.2120665889089174
PM7_Chemical_Potential_ev	-4.8075
PM7_Electronigativity_ev	4.8075
PM7_Back_Donation_Energy_ev	-1.178875
PM7_Electrophilicity_ev	2.4506474658042627
OPENEYE_Name	[(2~{R})-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-3-phosphonooxy-propyl] docosanoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CC/C=CCCCCC)COP(=O)(O)O
InChI	1/C45H85O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,43H,3-11,13,15-17,19,21-42H2,1-2H3,(H2,48,49,50)/f/h48-49H
InChI_3D	1S/C45H85O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,43H,3-11,13,15-17,19,21-42H2,1-2H3,(H2,48,49,50)/b14-12-,20-18-/t43-/m1/s1
AuxInfo	1/1/N:8,7,15,14,21,20,25,16,29,10,32,3,34,1,36,9,38,2,40,4,42,41,11,39,37,17,35,22,33,26,31,30,27,28,23,24,18,19,12,13,43,44,45,5,6,46,47,48,49,50,51,53,52,54/E:(48,49,50)/F:8,7,15,14,21,20,25,16,29,10,32,3,34,1,36,9,38,2,40,4,42,41,11,39,37,17,35,22,33,26,31,30,27,28,23,24,18,19,12,13,43,44,45,5,6,46,47,49,50,48,51,53,52,54/E:(48,49)/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26s28;s27;s29;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40s41;;;s43s44;d5;d6;;;;s5s43;s6s45;s44;d48s49s50s53;s1;s2;s3;s4;s7;s7;s7;s8;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;s43;s44;s44;s45;s49;s50;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.866,4.2321,0;9.5,2.5981,0;2,-5.1962,0;11.866,25.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;11.866,5.2321,0;8.5,2.5981,0;1.5,-4.3301,0;11.866,24.2321,0;.5,-2.5981,0;1.5,2.5981,0;11.866,6.2321,0;7.5,2.5981,0;1,-3.4641,0;11.866,23.2321,0;2.5,2.5981,0;11.866,7.2321,0;6.5,2.5981,0;11.866,22.2321,0;3.5,2.5981,0;11.866,8.2321,0;5.5,2.5981,0;11.866,21.2321,0;4.5,2.5981,0;11.866,9.2321,0;11.866,20.2321,0;11.866,10.2321,0;11.866,19.2321,0;11.866,11.2321,0;11.866,18.2321,0;11.866,12.2321,0;11.866,17.2321,0;11.866,13.2321,0;11.866,16.2321,0;11.866,14.2321,0;11.866,15.2321,0;11,2.7321,0;11,.7321,0;11,1.7321,0;12.732,3.7321,0;10,3.4641,0;11,-2.2679,0;12,-1.2679,0;10,-1.2679,0;11,3.7321,0;10,1.7321,0;11,-.2679,0;11,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;12.366,25.2321,0;11.366,25.2321,0;11.866,25.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;12.366,5.2321,0;11.366,5.2321,0;8.5,3.0981,0;8.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;11.366,24.2321,0;12.366,24.2321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;12.366,6.2321,0;11.366,6.2321,0;7.5,3.0981,0;7.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;11.366,23.2321,0;12.366,23.2321,0;2.5,2.0981,0;2.5,3.0981,0;12.366,7.2321,0;11.366,7.2321,0;6.5,3.0981,0;6.5,2.0981,0;11.366,22.2321,0;12.366,22.2321,0;3.5,2.0981,0;3.5,3.0981,0;12.366,8.2321,0;11.366,8.2321,0;5.5,3.0981,0;5.5,2.0981,0;11.366,21.2321,0;12.366,21.2321,0;4.5,2.0981,0;4.5,3.0981,0;12.366,9.2321,0;11.366,9.2321,0;11.366,20.2321,0;12.366,20.2321,0;12.366,10.2321,0;11.366,10.2321,0;11.366,19.2321,0;12.366,19.2321,0;12.366,11.2321,0;11.366,11.2321,0;11.366,18.2321,0;12.366,18.2321,0;12.366,12.2321,0;11.366,12.2321,0;11.366,17.2321,0;12.366,17.2321,0;12.366,13.2321,0;11.366,13.2321,0;11.366,16.2321,0;12.366,16.2321,0;12.366,14.2321,0;11.366,14.2321,0;11.366,15.2321,0;12.366,15.2321,0;11.5,2.7321,0;10.5,2.7321,0;10.5,.7321,0;11.5,.7321,0;11.5,1.7321,0;12.25,-1.701,0;9.75,-.8349,0;
Duplicates	ChEBI186227
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186227.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186227.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186227.sdf