CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187062 (101515)

Formula C₁₆H₃₀O₃

MW 270.41

InChIKey PRAQPIJZMJJKAO-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 16

Unbranched_Chain 16

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 4.3007

PSA 57.53

MR 81.4856

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.6381

PM7_Total_Energy_ev -3257.58823

PM7_Electronic_Energy_ev -23955.01054

PM7_Dipole_Debye 1.19605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.752

PM7_LUMO_Energy_ev 0.831

PM7_COSMO_Area_square_ang 339.81

PM7_COSMO_Volue_cubic_ang 392.87

PM7_Electron_Affinity_ev -0.831

PM7_Ionization_Energy_ev 9.752

PM7_Energy_Gap_ev 10.583

PM7_Global_Hardness_ev 5.2915

PM7_Global_Softness_ev 0.18898233015213078

PM7_Chemical_Potential_ev -4.4605

PM7_Electronigativity_ev 4.4605

PM7_Back_Donation_Energy_ev -1.322875

PM7_Electrophilicity_ev 1.8800019134460928

OPENEYE_Name (~{E})-16-hydroxyhexadec-5-enoic acid

SMILES C(=CCCCCCCCCCCO)CCCC(=O)O

Canonical_SMILES OCCCCCCCCCC/C=C/CCCC(=O)O

InChI 1/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h6,8,17H,1-5,7,9-15H2,(H,18,19)/f/h18H

InChI_3D 1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h6,8,17H,1-5,7,9-15H2,(H,18,19)/b8-6+

AuxInfo 1/1/N:9,8,10,5,11,2,12,1,13,4,14,7,15,6,16,3,19,17,18/E:(18,19)/F:9,8,10,5,11,2,12,1,13,4,14,7,15,6,16,3,19,18,17/rA:49nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4s6;s5;s8;s9;s10;s11;s12;s13;s14;s15;d3;s3;s16;s1;s2;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;s18;s19;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;4,-8.6603,0;4.5,-9.5263,0;-1.5,4.3301,0;-3,3.4641,0;5,-10.3923,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;4.433,-8.4103,0;3.567,-8.9103,0;4.933,-9.2763,0;4.067,-9.7763,0;-3.25,3.8971,0;5.5,-10.3923,0;

Duplicates ChEBI187062

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187062.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187062.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187062.sdf

Formula	C₁₆H₃₀O₃
MW	270.41
InChIKey	PRAQPIJZMJJKAO-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	16
Unbranched_Chain	16
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	4.3007
PSA	57.53
MR	81.4856
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.6381
PM7_Total_Energy_ev	-3257.58823
PM7_Electronic_Energy_ev	-23955.01054
PM7_Dipole_Debye	1.19605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.752
PM7_LUMO_Energy_ev	0.831
PM7_COSMO_Area_square_ang	339.81
PM7_COSMO_Volue_cubic_ang	392.87
PM7_Electron_Affinity_ev	-0.831
PM7_Ionization_Energy_ev	9.752
PM7_Energy_Gap_ev	10.583
PM7_Global_Hardness_ev	5.2915
PM7_Global_Softness_ev	0.18898233015213078
PM7_Chemical_Potential_ev	-4.4605
PM7_Electronigativity_ev	4.4605
PM7_Back_Donation_Energy_ev	-1.322875
PM7_Electrophilicity_ev	1.8800019134460928
OPENEYE_Name	(~{E})-16-hydroxyhexadec-5-enoic acid
SMILES	C(=CCCCCCCCCCCO)CCCC(=O)O
Canonical_SMILES	OCCCCCCCCCC/C=C/CCCC(=O)O
InChI	1/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h6,8,17H,1-5,7,9-15H2,(H,18,19)/f/h18H
InChI_3D	1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h6,8,17H,1-5,7,9-15H2,(H,18,19)/b8-6+
AuxInfo	1/1/N:9,8,10,5,11,2,12,1,13,4,14,7,15,6,16,3,19,17,18/E:(18,19)/F:9,8,10,5,11,2,12,1,13,4,14,7,15,6,16,3,19,18,17/rA:49nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4s6;s5;s8;s9;s10;s11;s12;s13;s14;s15;d3;s3;s16;s1;s2;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;s18;s19;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;4,-8.6603,0;4.5,-9.5263,0;-1.5,4.3301,0;-3,3.4641,0;5,-10.3923,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;4.433,-8.4103,0;3.567,-8.9103,0;4.933,-9.2763,0;4.067,-9.7763,0;-3.25,3.8971,0;5.5,-10.3923,0;
Duplicates	ChEBI187062
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187062.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187062.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187062.sdf