CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179332 (95338)

Formula C₁₄H₂₆O₂

MW 226.36

InChIKey YANIUXGLDWVFLW-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 11

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 5.24

logP 4.2464

PSA 26.3

MR 70.223

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.84917

PM7_Total_Energy_ev -2662.32562

PM7_Electronic_Energy_ev -16502.11496

PM7_Dipole_Debye 1.96347

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.558

PM7_LUMO_Energy_ev -0.051

PM7_COSMO_Area_square_ang 326.82

PM7_COSMO_Volue_cubic_ang 326.34

PM7_Electron_Affinity_ev 0.051

PM7_Ionization_Energy_ev 10.558

PM7_Energy_Gap_ev 10.507

PM7_Global_Hardness_ev 5.2535

PM7_Global_Softness_ev 0.19034929094889122

PM7_Chemical_Potential_ev -5.3045

PM7_Electronigativity_ev 5.3045

PM7_Back_Donation_Energy_ev -1.313375

PM7_Electrophilicity_ev 2.677997549252879

OPENEYE_Name decyl (~{E})-but-2-enoate

SMILES C(=CC)C(=O)OCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCOC(=O)/C=C/C

InChI 1/C14H26O2/c1-3-5-6-7-8-9-10-11-13-16-14(15)12-4-2/h4,12H,3,5-11,13H2,1-2H3

InChI_3D 1S/C14H26O2/c1-3-5-6-7-8-9-10-11-13-16-14(15)12-4-2/h4,12H,3,5-11,13H2,1-2H3/b12-4+

AuxInfo 1/0/N:5,4,6,2,7,8,9,10,11,12,13,1,14,3,15,16/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;s5;s6;s7;s8;s9;s10;s11;s12;s13;d3;s3s14;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;-.5,.866,0;-1.5,-.866,0;-6.5,9.5263,0;-6,8.6603,0;-5.5,7.7942,0;-5,6.9282,0;-4.5,6.0622,0;-4,5.1962,0;-3.5,4.3301,0;-3,3.4641,0;-2.5,2.5981,0;-2,1.7321,0;0,1.7321,0;-1.5,.866,0;.5,0,0;-.25,-1.299,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-6.933,9.2763,0;-6.067,9.7763,0;-6.75,9.9593,0;-5.567,8.9103,0;-6.433,8.4103,0;-5.067,8.0442,0;-5.933,7.5442,0;-4.567,7.1782,0;-5.433,6.6782,0;-4.067,6.3122,0;-4.933,5.8122,0;-4.433,4.9462,0;-3.567,5.4462,0;-3.933,4.0801,0;-3.067,4.5801,0;-3.433,3.2141,0;-2.567,3.7141,0;-2.933,2.3481,0;-2.067,2.8481,0;-2.433,1.4821,0;-1.567,1.9821,0;

Duplicates ChEBI179332

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179332.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179332.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179332.sdf

Formula	C₁₄H₂₆O₂
MW	226.36
InChIKey	YANIUXGLDWVFLW-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	11
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	5.24
logP	4.2464
PSA	26.3
MR	70.223
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.84917
PM7_Total_Energy_ev	-2662.32562
PM7_Electronic_Energy_ev	-16502.11496
PM7_Dipole_Debye	1.96347
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.558
PM7_LUMO_Energy_ev	-0.051
PM7_COSMO_Area_square_ang	326.82
PM7_COSMO_Volue_cubic_ang	326.34
PM7_Electron_Affinity_ev	0.051
PM7_Ionization_Energy_ev	10.558
PM7_Energy_Gap_ev	10.507
PM7_Global_Hardness_ev	5.2535
PM7_Global_Softness_ev	0.19034929094889122
PM7_Chemical_Potential_ev	-5.3045
PM7_Electronigativity_ev	5.3045
PM7_Back_Donation_Energy_ev	-1.313375
PM7_Electrophilicity_ev	2.677997549252879
OPENEYE_Name	decyl (~{E})-but-2-enoate
SMILES	C(=CC)C(=O)OCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCOC(=O)/C=C/C
InChI	1/C14H26O2/c1-3-5-6-7-8-9-10-11-13-16-14(15)12-4-2/h4,12H,3,5-11,13H2,1-2H3
InChI_3D	1S/C14H26O2/c1-3-5-6-7-8-9-10-11-13-16-14(15)12-4-2/h4,12H,3,5-11,13H2,1-2H3/b12-4+
AuxInfo	1/0/N:5,4,6,2,7,8,9,10,11,12,13,1,14,3,15,16/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;s5;s6;s7;s8;s9;s10;s11;s12;s13;d3;s3s14;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;-.5,.866,0;-1.5,-.866,0;-6.5,9.5263,0;-6,8.6603,0;-5.5,7.7942,0;-5,6.9282,0;-4.5,6.0622,0;-4,5.1962,0;-3.5,4.3301,0;-3,3.4641,0;-2.5,2.5981,0;-2,1.7321,0;0,1.7321,0;-1.5,.866,0;.5,0,0;-.25,-1.299,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-6.933,9.2763,0;-6.067,9.7763,0;-6.75,9.9593,0;-5.567,8.9103,0;-6.433,8.4103,0;-5.067,8.0442,0;-5.933,7.5442,0;-4.567,7.1782,0;-5.433,6.6782,0;-4.067,6.3122,0;-4.933,5.8122,0;-4.433,4.9462,0;-3.567,5.4462,0;-3.933,4.0801,0;-3.067,4.5801,0;-3.433,3.2141,0;-2.567,3.7141,0;-2.933,2.3481,0;-2.067,2.8481,0;-2.433,1.4821,0;-1.567,1.9821,0;
Duplicates	ChEBI179332
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179332.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179332.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179332.sdf