CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187068_s0 (101519)

Formula C₃₉H₇₃O₁₀P

MW 732.97

InChIKey LTNFFZGMPVCCIX-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 122

Rotat_Bonds 42

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 10.63

logP 9.8329

PSA 158.63

MR 205.528

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -606.43546

PM7_Total_Energy_ev -8909.69383

PM7_Electronic_Energy_ev -107513.76949

PM7_Dipole_Debye 7.41366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.709

PM7_LUMO_Energy_ev -0.278

PM7_COSMO_Area_square_ang 737.25

PM7_COSMO_Volue_cubic_ang 1031.04

PM7_Electron_Affinity_ev 0.278

PM7_Ionization_Energy_ev 9.709

PM7_Energy_Gap_ev 9.431

PM7_Global_Hardness_ev 4.7155

PM7_Global_Softness_ev 0.2120665889089174

PM7_Chemical_Potential_ev -4.9935

PM7_Electronigativity_ev 4.9935

PM7_Back_Donation_Energy_ev -1.178875

PM7_Electrophilicity_ev 2.6439446771286184

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-tridecanoyloxy-ethyl] (11~{Z},14~{Z})-icosa-11,14-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCC(CO)O

Canonical_SMILES CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O

InChI 1/C39H73O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-39(43)49-37(35-48-50(44,45)47-33-36(41)32-40)34-46-38(42)30-28-26-24-22-14-12-10-8-6-4-2/h11,13,16-17,36-37,40-41H,3-10,12,14-15,18-35H2,1-2H3,(H,44,45)/f/h44H

InChI_3D 1S/C39H73O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-39(43)49-37(35-48-50(44,45)47-33-36(41)32-40)34-46-38(42)30-28-26-24-22-14-12-10-8-6-4-2/h11,13,16-17,36-37,40-41H,3-10,12,14-15,18-35H2,1-2H3,(H,44,45)/b13-11-,17-16-/t36-,37+/m0/s1

AuxInfo 1/1/N:7,8,14,15,20,21,16,25,10,29,3,32,1,33,9,2,4,11,17,22,26,31,30,27,28,23,24,18,19,12,13,34,36,35,37,38,39,5,6,43,44,40,41,42,45,46,48,49,47,50/E:(44,45)/F:7,8,14,15,20,21,16,25,10,29,3,32,1,33,9,2,4,11,17,22,26,31,30,27,28,23,24,18,19,12,13,34,36,35,37,38,39,5,6,43,44,40,41,45,42,46,48,49,47,50/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31s32;;;;;s34s36;s35s37;d5;d6;;s34;s38;;s5s35;s6s39;s36;s37;d42s45s48s49;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;s39;s43;s44;s45;/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;11.866,16.2321,0;-.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;11.866,15.2321,0;.5,-2.5981,0;1.5,2.5981,0;11.866,6.2321,0;7.5,2.5981,0;1,-3.4641,0;11.866,14.2321,0;2.5,2.5981,0;11.866,7.2321,0;6.5,2.5981,0;11.866,13.2321,0;3.5,2.5981,0;11.866,8.2321,0;5.5,2.5981,0;11.866,12.2321,0;4.5,2.5981,0;11.866,9.2321,0;11.866,11.2321,0;11.866,10.2321,0;7,-1.2679,0;11,2.7321,0;9,-1.2679,0;11,.7321,0;8,-1.2679,0;11,1.7321,0;12.732,3.7321,0;10,3.4641,0;11,-2.2679,0;6,-1.2679,0;8,-2.2679,0;12,-1.2679,0;11,3.7321,0;10,1.7321,0;10,-1.2679,0;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;12.366,16.2321,0;11.366,16.2321,0;11.866,16.7321,0;-.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;11.366,15.2321,0;12.366,15.2321,0;.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;11.366,14.2321,0;12.366,14.2321,0;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;11.366,13.2321,0;12.366,13.2321,0;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;11.366,12.2321,0;12.366,12.2321,0;4.5,2.0981,0;4.5,3.0981,0;12.366,9.2321,0;11.366,9.2321,0;11.366,11.2321,0;12.366,11.2321,0;12.366,10.2321,0;11.366,10.2321,0;7,-.7679,0;7,-1.7679,0;11.5,2.7321,0;10.5,2.7321,0;9,-1.7679,0;9,-.7679,0;10.5,.7321,0;11.5,.7321,0;8,-.7679,0;11.5,1.7321,0;5.75,-.8349,0;7.567,-2.5179,0;12.25,-1.701,0;

Duplicates ChEBI187068_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187068_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187068_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187068_s0.sdf

Formula	C₃₉H₇₃O₁₀P
MW	732.97
InChIKey	LTNFFZGMPVCCIX-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	122
Rotat_Bonds	42
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	10.63
logP	9.8329
PSA	158.63
MR	205.528
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-606.43546
PM7_Total_Energy_ev	-8909.69383
PM7_Electronic_Energy_ev	-107513.76949
PM7_Dipole_Debye	7.41366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.709
PM7_LUMO_Energy_ev	-0.278
PM7_COSMO_Area_square_ang	737.25
PM7_COSMO_Volue_cubic_ang	1031.04
PM7_Electron_Affinity_ev	0.278
PM7_Ionization_Energy_ev	9.709
PM7_Energy_Gap_ev	9.431
PM7_Global_Hardness_ev	4.7155
PM7_Global_Softness_ev	0.2120665889089174
PM7_Chemical_Potential_ev	-4.9935
PM7_Electronigativity_ev	4.9935
PM7_Back_Donation_Energy_ev	-1.178875
PM7_Electrophilicity_ev	2.6439446771286184
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-tridecanoyloxy-ethyl] (11~{Z},14~{Z})-icosa-11,14-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C39H73O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-39(43)49-37(35-48-50(44,45)47-33-36(41)32-40)34-46-38(42)30-28-26-24-22-14-12-10-8-6-4-2/h11,13,16-17,36-37,40-41H,3-10,12,14-15,18-35H2,1-2H3,(H,44,45)/f/h44H
InChI_3D	1S/C39H73O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-39(43)49-37(35-48-50(44,45)47-33-36(41)32-40)34-46-38(42)30-28-26-24-22-14-12-10-8-6-4-2/h11,13,16-17,36-37,40-41H,3-10,12,14-15,18-35H2,1-2H3,(H,44,45)/b13-11-,17-16-/t36-,37+/m0/s1
AuxInfo	1/1/N:7,8,14,15,20,21,16,25,10,29,3,32,1,33,9,2,4,11,17,22,26,31,30,27,28,23,24,18,19,12,13,34,36,35,37,38,39,5,6,43,44,40,41,42,45,46,48,49,47,50/E:(44,45)/F:7,8,14,15,20,21,16,25,10,29,3,32,1,33,9,2,4,11,17,22,26,31,30,27,28,23,24,18,19,12,13,34,36,35,37,38,39,5,6,43,44,40,41,45,42,46,48,49,47,50/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31s32;;;;;s34s36;s35s37;d5;d6;;s34;s38;;s5s35;s6s39;s36;s37;d42s45s48s49;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;s39;s43;s44;s45;/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;11.866,16.2321,0;-.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;11.866,15.2321,0;.5,-2.5981,0;1.5,2.5981,0;11.866,6.2321,0;7.5,2.5981,0;1,-3.4641,0;11.866,14.2321,0;2.5,2.5981,0;11.866,7.2321,0;6.5,2.5981,0;11.866,13.2321,0;3.5,2.5981,0;11.866,8.2321,0;5.5,2.5981,0;11.866,12.2321,0;4.5,2.5981,0;11.866,9.2321,0;11.866,11.2321,0;11.866,10.2321,0;7,-1.2679,0;11,2.7321,0;9,-1.2679,0;11,.7321,0;8,-1.2679,0;11,1.7321,0;12.732,3.7321,0;10,3.4641,0;11,-2.2679,0;6,-1.2679,0;8,-2.2679,0;12,-1.2679,0;11,3.7321,0;10,1.7321,0;10,-1.2679,0;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;12.366,16.2321,0;11.366,16.2321,0;11.866,16.7321,0;-.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;11.366,15.2321,0;12.366,15.2321,0;.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;11.366,14.2321,0;12.366,14.2321,0;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;11.366,13.2321,0;12.366,13.2321,0;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;11.366,12.2321,0;12.366,12.2321,0;4.5,2.0981,0;4.5,3.0981,0;12.366,9.2321,0;11.366,9.2321,0;11.366,11.2321,0;12.366,11.2321,0;12.366,10.2321,0;11.366,10.2321,0;7,-.7679,0;7,-1.7679,0;11.5,2.7321,0;10.5,2.7321,0;9,-1.7679,0;9,-.7679,0;10.5,.7321,0;11.5,.7321,0;8,-.7679,0;11.5,1.7321,0;5.75,-.8349,0;7.567,-2.5179,0;12.25,-1.701,0;
Duplicates	ChEBI187068_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187068_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187068_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187068_s0.sdf