CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183267_s0 (98091)

Formula C₂₁H₄₀O₅

MW 372.54

InChIKey YOYOQXRPUDEPAK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 21

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.08

logP 4.9349

PSA 72.83

MR 106.793

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.61215

PM7_Total_Energy_ev -4598.31864

PM7_Electronic_Energy_ev -40263.35245

PM7_Dipole_Debye 4.88335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.612

PM7_LUMO_Energy_ev 0.898

PM7_COSMO_Area_square_ang 427.91

PM7_COSMO_Volue_cubic_ang 539.72

PM7_Electron_Affinity_ev -0.898

PM7_Ionization_Energy_ev 10.612

PM7_Energy_Gap_ev 11.51

PM7_Global_Hardness_ev 5.755

PM7_Global_Softness_ev 0.1737619461337967

PM7_Chemical_Potential_ev -4.857

PM7_Electronigativity_ev 4.857

PM7_Back_Donation_Energy_ev -1.43875

PM7_Electrophilicity_ev 2.049561164205039

OPENEYE_Name [(1~{R})-1-(hydroxymethyl)-2-octanoyloxy-ethyl] decanoate

SMILES C(=O)(CCCCCCC)OCC(CO)OC(=O)CCCCCCCCC

Canonical_SMILES CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)CO

InChI 1/C21H40O5/c1-3-5-7-9-10-12-14-16-21(24)26-19(17-22)18-25-20(23)15-13-11-8-6-4-2/h19,22H,3-18H2,1-2H3

InChI_3D 1S/C21H40O5/c1-3-5-7-9-10-12-14-16-21(24)26-19(17-22)18-25-20(23)15-13-11-8-6-4-2/h19,22H,3-18H2,1-2H3/t19-/m1/s1

AuxInfo 1/0/N:4,3,8,7,12,11,16,15,18,17,13,14,9,10,5,6,19,20,21,1,2,24,22,23,25,26/rA:66cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s14;s16s17;;;s19s20;d1;d2;s19;s1s20;s2s21;s3;s3;s3;s4;s4;s4;s5;s5;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;s24;/rC:;2.2321,2.5981,0;-5.6962,2.134,0;10.0263,-1.9019,0;-.5,-.866,0;3.0981,2.0981,0;-4.8301,1.634,0;9.1603,-1.4019,0;-1.366,-.366,0;3.9641,1.5981,0;-3.9641,1.134,0;8.2942,-.9019,0;-2.2321,.134,0;4.8301,1.0981,0;-3.0981,.634,0;7.4282,-.4019,0;5.6962,.5981,0;6.5622,.0981,0;1,3.4641,0;0,1.7321,0;.5,2.5981,0;1,0,0;2.2321,3.5981,0;1.5,4.3301,0;-.5,.866,0;1.366,2.0981,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;10.2763,-1.4689,0;9.7763,-2.3349,0;10.4593,-2.1519,0;-.75,-1.299,0;-.067,-1.116,0;3.3481,2.5311,0;2.8481,1.6651,0;-4.5801,2.067,0;-5.0801,1.201,0;8.9103,-1.8349,0;9.4103,-.9689,0;-1.616,-.799,0;-1.116,.067,0;4.2141,2.0311,0;3.7141,1.1651,0;-3.7141,1.567,0;-4.2141,.701,0;8.0442,-1.3349,0;8.5442,-.4689,0;-2.4821,-.299,0;-1.9821,.567,0;5.0801,1.5311,0;4.5801,.6651,0;-2.8481,1.067,0;-3.3481,.201,0;7.1782,-.8349,0;7.6782,.0311,0;5.9462,1.0311,0;5.4462,.1651,0;6.3122,-.3349,0;6.8122,.5311,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;1.25,4.7631,0;

Duplicates ChEBI183267_s0;ChEBI187340

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183267_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183267_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183267_s0.sdf

Formula	C₂₁H₄₀O₅
MW	372.54
InChIKey	YOYOQXRPUDEPAK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	21
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.08
logP	4.9349
PSA	72.83
MR	106.793
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.61215
PM7_Total_Energy_ev	-4598.31864
PM7_Electronic_Energy_ev	-40263.35245
PM7_Dipole_Debye	4.88335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.612
PM7_LUMO_Energy_ev	0.898
PM7_COSMO_Area_square_ang	427.91
PM7_COSMO_Volue_cubic_ang	539.72
PM7_Electron_Affinity_ev	-0.898
PM7_Ionization_Energy_ev	10.612
PM7_Energy_Gap_ev	11.51
PM7_Global_Hardness_ev	5.755
PM7_Global_Softness_ev	0.1737619461337967
PM7_Chemical_Potential_ev	-4.857
PM7_Electronigativity_ev	4.857
PM7_Back_Donation_Energy_ev	-1.43875
PM7_Electrophilicity_ev	2.049561164205039
OPENEYE_Name	[(1~{R})-1-(hydroxymethyl)-2-octanoyloxy-ethyl] decanoate
SMILES	C(=O)(CCCCCCC)OCC(CO)OC(=O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)CO
InChI	1/C21H40O5/c1-3-5-7-9-10-12-14-16-21(24)26-19(17-22)18-25-20(23)15-13-11-8-6-4-2/h19,22H,3-18H2,1-2H3
InChI_3D	1S/C21H40O5/c1-3-5-7-9-10-12-14-16-21(24)26-19(17-22)18-25-20(23)15-13-11-8-6-4-2/h19,22H,3-18H2,1-2H3/t19-/m1/s1
AuxInfo	1/0/N:4,3,8,7,12,11,16,15,18,17,13,14,9,10,5,6,19,20,21,1,2,24,22,23,25,26/rA:66cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s14;s16s17;;;s19s20;d1;d2;s19;s1s20;s2s21;s3;s3;s3;s4;s4;s4;s5;s5;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;s24;/rC:;2.2321,2.5981,0;-5.6962,2.134,0;10.0263,-1.9019,0;-.5,-.866,0;3.0981,2.0981,0;-4.8301,1.634,0;9.1603,-1.4019,0;-1.366,-.366,0;3.9641,1.5981,0;-3.9641,1.134,0;8.2942,-.9019,0;-2.2321,.134,0;4.8301,1.0981,0;-3.0981,.634,0;7.4282,-.4019,0;5.6962,.5981,0;6.5622,.0981,0;1,3.4641,0;0,1.7321,0;.5,2.5981,0;1,0,0;2.2321,3.5981,0;1.5,4.3301,0;-.5,.866,0;1.366,2.0981,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;10.2763,-1.4689,0;9.7763,-2.3349,0;10.4593,-2.1519,0;-.75,-1.299,0;-.067,-1.116,0;3.3481,2.5311,0;2.8481,1.6651,0;-4.5801,2.067,0;-5.0801,1.201,0;8.9103,-1.8349,0;9.4103,-.9689,0;-1.616,-.799,0;-1.116,.067,0;4.2141,2.0311,0;3.7141,1.1651,0;-3.7141,1.567,0;-4.2141,.701,0;8.0442,-1.3349,0;8.5442,-.4689,0;-2.4821,-.299,0;-1.9821,.567,0;5.0801,1.5311,0;4.5801,.6651,0;-2.8481,1.067,0;-3.3481,.201,0;7.1782,-.8349,0;7.6782,.0311,0;5.9462,1.0311,0;5.4462,.1651,0;6.3122,-.3349,0;6.8122,.5311,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;1.25,4.7631,0;
Duplicates	ChEBI183267_s0;ChEBI187340
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183267_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183267_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183267_s0.sdf