CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183298 (98122)

Formula C₂₀H₄₀O₃

MW 328.53

InChIKey XWFLUBQOIDFKOM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 20

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.92

logP 5.7834

PSA 46.53

MR 100.701

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.66889

PM7_Total_Energy_ev -3884.784

PM7_Electronic_Energy_ev -33205.02868

PM7_Dipole_Debye 3.53493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.592

PM7_LUMO_Energy_ev 1.081

PM7_COSMO_Area_square_ang 399.13

PM7_COSMO_Volue_cubic_ang 497.31

PM7_Electron_Affinity_ev -1.081

PM7_Ionization_Energy_ev 10.592

PM7_Energy_Gap_ev 11.673

PM7_Global_Hardness_ev 5.8365

PM7_Global_Softness_ev 0.17133556069562236

PM7_Chemical_Potential_ev -4.7555

PM7_Electronigativity_ev 4.7555

PM7_Back_Donation_Energy_ev -1.459125

PM7_Electrophilicity_ev 1.9373580270710187

OPENEYE_Name 4-hydroxybutyl hexadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCC)OCCCCO

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OCCCCO

InChI 1/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)23-19-16-15-18-21/h21H,2-19H2,1H3

InChI_3D 1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)23-19-16-15-18-21/h21H,2-19H2,1H3

AuxInfo 1/0/N:2,4,6,8,10,12,14,16,15,13,11,9,7,5,17,18,3,19,20,1,22,21,23/rA:63nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;;s17;s17;s18;d1;s19;s1s20;s2;s2;s2;s3;s3;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;s22;/rC:;-7.5,-12.9904,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;1,0,0;2,5.1962,0;-.5,.866,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;.067,2.8481,0;1.067,4.5801,0;1.933,4.0801,0;.433,1.4821,0;-.433,1.9821,0;1.75,5.6292,0;

Duplicates ChEBI183298

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183298.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183298.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183298.sdf

Formula	C₂₀H₄₀O₃
MW	328.53
InChIKey	XWFLUBQOIDFKOM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	20
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.92
logP	5.7834
PSA	46.53
MR	100.701
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.66889
PM7_Total_Energy_ev	-3884.784
PM7_Electronic_Energy_ev	-33205.02868
PM7_Dipole_Debye	3.53493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.592
PM7_LUMO_Energy_ev	1.081
PM7_COSMO_Area_square_ang	399.13
PM7_COSMO_Volue_cubic_ang	497.31
PM7_Electron_Affinity_ev	-1.081
PM7_Ionization_Energy_ev	10.592
PM7_Energy_Gap_ev	11.673
PM7_Global_Hardness_ev	5.8365
PM7_Global_Softness_ev	0.17133556069562236
PM7_Chemical_Potential_ev	-4.7555
PM7_Electronigativity_ev	4.7555
PM7_Back_Donation_Energy_ev	-1.459125
PM7_Electrophilicity_ev	1.9373580270710187
OPENEYE_Name	4-hydroxybutyl hexadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCC)OCCCCO
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OCCCCO
InChI	1/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)23-19-16-15-18-21/h21H,2-19H2,1H3
InChI_3D	1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)23-19-16-15-18-21/h21H,2-19H2,1H3
AuxInfo	1/0/N:2,4,6,8,10,12,14,16,15,13,11,9,7,5,17,18,3,19,20,1,22,21,23/rA:63nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;;s17;s17;s18;d1;s19;s1s20;s2;s2;s2;s3;s3;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;s22;/rC:;-7.5,-12.9904,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;1,0,0;2,5.1962,0;-.5,.866,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;.067,2.8481,0;1.067,4.5801,0;1.933,4.0801,0;.433,1.4821,0;-.433,1.9821,0;1.75,5.6292,0;
Duplicates	ChEBI183298
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183298.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183298.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183298.sdf