CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179799 (95744)

Formula C₁₆H₃₀O₂

MW 254.41

InChIKey SVEDZEIUAKXCCX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 13

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.27

logP 5.0266

PSA 26.3

MR 79.837

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.38505

PM7_Total_Energy_ev -2962.21785

PM7_Electronic_Energy_ev -19539.02882

PM7_Dipole_Debye 2.0165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.578

PM7_LUMO_Energy_ev 1.058

PM7_COSMO_Area_square_ang 364.59

PM7_COSMO_Volue_cubic_ang 369.69

PM7_Electron_Affinity_ev -1.058

PM7_Ionization_Energy_ev 9.578

PM7_Energy_Gap_ev 10.636

PM7_Global_Hardness_ev 5.318

PM7_Global_Softness_ev 0.188040616773223

PM7_Chemical_Potential_ev -4.26

PM7_Electronigativity_ev 4.26

PM7_Back_Donation_Energy_ev -1.3295

PM7_Electrophilicity_ev 1.706242948476871

OPENEYE_Name ethyl (~{E})-tetradec-9-enoate

SMILES C(=CCCCCCCCC(=O)OCC)CCCC

Canonical_SMILES CCCC/C=C/CCCCCCCC(=O)OCC

InChI 1/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h7-8H,3-6,9-15H2,1-2H3

InChI_3D 1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h7-8H,3-6,9-15H2,1-2H3/b8-7+

AuxInfo 1/0/N:4,5,9,16,10,6,1,2,7,11,13,15,14,12,8,3,17,18/rA:48nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4;s6s9;s7;s8;s11;s12;s13s14;s5;d3;s3s16;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.5,-.866,0;3.5,-7.7942,0;-2,3.4641,0;5.5,-9.5263,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;5,-8.6603,0;3,-8.6603,0;4.5,-7.7942,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;5.933,-9.2763,0;5.067,-9.7763,0;5.75,-9.9593,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;4.567,-8.9103,0;5.433,-8.4103,0;

Duplicates ChEBI179799;ChEBI179800

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179799.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179799.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179799.sdf

Formula	C₁₆H₃₀O₂
MW	254.41
InChIKey	SVEDZEIUAKXCCX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	13
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.27
logP	5.0266
PSA	26.3
MR	79.837
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.38505
PM7_Total_Energy_ev	-2962.21785
PM7_Electronic_Energy_ev	-19539.02882
PM7_Dipole_Debye	2.0165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.578
PM7_LUMO_Energy_ev	1.058
PM7_COSMO_Area_square_ang	364.59
PM7_COSMO_Volue_cubic_ang	369.69
PM7_Electron_Affinity_ev	-1.058
PM7_Ionization_Energy_ev	9.578
PM7_Energy_Gap_ev	10.636
PM7_Global_Hardness_ev	5.318
PM7_Global_Softness_ev	0.188040616773223
PM7_Chemical_Potential_ev	-4.26
PM7_Electronigativity_ev	4.26
PM7_Back_Donation_Energy_ev	-1.3295
PM7_Electrophilicity_ev	1.706242948476871
OPENEYE_Name	ethyl (~{E})-tetradec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OCC)CCCC
Canonical_SMILES	CCCC/C=C/CCCCCCCC(=O)OCC
InChI	1/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h7-8H,3-6,9-15H2,1-2H3
InChI_3D	1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h7-8H,3-6,9-15H2,1-2H3/b8-7+
AuxInfo	1/0/N:4,5,9,16,10,6,1,2,7,11,13,15,14,12,8,3,17,18/rA:48nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4;s6s9;s7;s8;s11;s12;s13s14;s5;d3;s3s16;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.5,-.866,0;3.5,-7.7942,0;-2,3.4641,0;5.5,-9.5263,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;5,-8.6603,0;3,-8.6603,0;4.5,-7.7942,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;5.933,-9.2763,0;5.067,-9.7763,0;5.75,-9.9593,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;4.567,-8.9103,0;5.433,-8.4103,0;
Duplicates	ChEBI179799;ChEBI179800
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179799.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179799.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179799.sdf