CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179331 (95337)

Formula C₁₄H₂₆O₂

MW 226.36

InChIKey KKXAKIPTZJTCKT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 11

Unbranched_Chain 9

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 0

XLogP3 0

XLogP 4.69

logP 4.2464

PSA 26.3

MR 70.223

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.84079

PM7_Total_Energy_ev -2662.28038

PM7_Electronic_Energy_ev -16599.54004

PM7_Dipole_Debye 2.20492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.019

PM7_LUMO_Energy_ev 0.587

PM7_COSMO_Area_square_ang 326.54

PM7_COSMO_Volue_cubic_ang 326.19

PM7_Electron_Affinity_ev -0.587

PM7_Ionization_Energy_ev 10.019

PM7_Energy_Gap_ev 10.606

PM7_Global_Hardness_ev 5.303

PM7_Global_Softness_ev 0.18857250612860646

PM7_Chemical_Potential_ev -4.716

PM7_Electronigativity_ev 4.716

PM7_Back_Donation_Energy_ev -1.32575

PM7_Electrophilicity_ev 2.096988119932114

OPENEYE_Name [(~{E})-oct-2-enyl] hexanoate

SMILES C(=CCOC(=O)CCCCC)CCCCC

Canonical_SMILES CCCCC/C=C/COC(=O)CCCCC

InChI 1/C14H26O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h9,11H,3-8,10,12-13H2,1-2H3

InChI_3D 1S/C14H26O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h9,11H,3-8,10,12-13H2,1-2H3/b11-9+

AuxInfo 1/0/N:4,5,9,10,13,14,11,6,1,12,2,8,7,3,15,16/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4;s5;s6;s8;s9s11;s10s12;d3;s3s7;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;/rC:;-.5,-.866,0;1.5,-2.5981,0;-2.5,4.3301,0;4,-6.9282,0;-.5,.866,0;0,-1.7321,0;2,-3.4641,0;-2,3.4641,0;3.5,-6.0622,0;-1,1.7321,0;2.5,-4.3301,0;-1.5,2.5981,0;3,-5.1962,0;2,-1.7321,0;.5,-2.5981,0;.5,0,0;-1,-.866,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;3.567,-7.1782,0;4.433,-6.6782,0;4.25,-7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.433,-3.2141,0;1.567,-3.7141,0;-1.567,3.7141,0;-2.433,3.2141,0;3.933,-5.8122,0;3.067,-6.3122,0;-1.433,1.4821,0;-.567,1.9821,0;2.933,-4.0801,0;2.067,-4.5801,0;-1.067,2.8481,0;-1.933,2.3481,0;2.567,-5.4462,0;3.433,-4.9462,0;

Duplicates ChEBI179331

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179331.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179331.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179331.sdf

Formula	C₁₄H₂₆O₂
MW	226.36
InChIKey	KKXAKIPTZJTCKT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	11
Unbranched_Chain	9
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	0
XLogP3	0
XLogP	4.69
logP	4.2464
PSA	26.3
MR	70.223
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.84079
PM7_Total_Energy_ev	-2662.28038
PM7_Electronic_Energy_ev	-16599.54004
PM7_Dipole_Debye	2.20492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.019
PM7_LUMO_Energy_ev	0.587
PM7_COSMO_Area_square_ang	326.54
PM7_COSMO_Volue_cubic_ang	326.19
PM7_Electron_Affinity_ev	-0.587
PM7_Ionization_Energy_ev	10.019
PM7_Energy_Gap_ev	10.606
PM7_Global_Hardness_ev	5.303
PM7_Global_Softness_ev	0.18857250612860646
PM7_Chemical_Potential_ev	-4.716
PM7_Electronigativity_ev	4.716
PM7_Back_Donation_Energy_ev	-1.32575
PM7_Electrophilicity_ev	2.096988119932114
OPENEYE_Name	[(~{E})-oct-2-enyl] hexanoate
SMILES	C(=CCOC(=O)CCCCC)CCCCC
Canonical_SMILES	CCCCC/C=C/COC(=O)CCCCC
InChI	1/C14H26O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h9,11H,3-8,10,12-13H2,1-2H3
InChI_3D	1S/C14H26O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h9,11H,3-8,10,12-13H2,1-2H3/b11-9+
AuxInfo	1/0/N:4,5,9,10,13,14,11,6,1,12,2,8,7,3,15,16/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4;s5;s6;s8;s9s11;s10s12;d3;s3s7;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;/rC:;-.5,-.866,0;1.5,-2.5981,0;-2.5,4.3301,0;4,-6.9282,0;-.5,.866,0;0,-1.7321,0;2,-3.4641,0;-2,3.4641,0;3.5,-6.0622,0;-1,1.7321,0;2.5,-4.3301,0;-1.5,2.5981,0;3,-5.1962,0;2,-1.7321,0;.5,-2.5981,0;.5,0,0;-1,-.866,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;3.567,-7.1782,0;4.433,-6.6782,0;4.25,-7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.433,-3.2141,0;1.567,-3.7141,0;-1.567,3.7141,0;-2.433,3.2141,0;3.933,-5.8122,0;3.067,-6.3122,0;-1.433,1.4821,0;-.567,1.9821,0;2.933,-4.0801,0;2.067,-4.5801,0;-1.067,2.8481,0;-1.933,2.3481,0;2.567,-5.4462,0;3.433,-4.9462,0;
Duplicates	ChEBI179331
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179331.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179331.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179331.sdf