CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180291 (96166)

Formula C₈H₁₄O₂

MW 142.2

InChIKey HYQYCHQAUPHFKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 3

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 1.7

logP 1.9058

PSA 26.3

MR 41.381

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.70368

PM7_Total_Energy_ev -1762.61485

PM7_Electronic_Energy_ev -8930.07668

PM7_Dipole_Debye 2.19155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.019

PM7_LUMO_Energy_ev 0.093

PM7_COSMO_Area_square_ang 199.84

PM7_COSMO_Volue_cubic_ang 196.33

PM7_Electron_Affinity_ev -0.093

PM7_Ionization_Energy_ev 10.019

PM7_Energy_Gap_ev 10.112

PM7_Global_Hardness_ev 5.056

PM7_Global_Softness_ev 0.19778481012658228

PM7_Chemical_Potential_ev -4.963

PM7_Electronigativity_ev 4.963

PM7_Back_Donation_Energy_ev -1.264

PM7_Electrophilicity_ev 2.435855320411392

OPENEYE_Name ethyl (~{E})-2-methylpent-2-enoate

SMILES C(=C(C(=O)OCC)C)CC

Canonical_SMILES CCOC(=O)/C(=C/CC)/C

InChI 1/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h6H,4-5H2,1-3H3

InChI_3D 1S/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h6H,4-5H2,1-3H3/b7-6+

AuxInfo 1/0/N:5,6,4,7,8,1,2,3,9,10/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;s2;s2;;;s1s5;s6;d3;s3s8;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-1,1.7321,0;2,-3.4641,0;-.5,.866,0;1.5,-2.5981,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;1.567,-3.7141,0;2.433,-3.2141,0;2.25,-3.8971,0;-.067,1.116,0;-.933,.616,0;1.067,-2.8481,0;1.933,-2.3481,0;

Duplicates ChEBI180291

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180291.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180291.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180291.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	HYQYCHQAUPHFKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	3
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	1.7
logP	1.9058
PSA	26.3
MR	41.381
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.70368
PM7_Total_Energy_ev	-1762.61485
PM7_Electronic_Energy_ev	-8930.07668
PM7_Dipole_Debye	2.19155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.019
PM7_LUMO_Energy_ev	0.093
PM7_COSMO_Area_square_ang	199.84
PM7_COSMO_Volue_cubic_ang	196.33
PM7_Electron_Affinity_ev	-0.093
PM7_Ionization_Energy_ev	10.019
PM7_Energy_Gap_ev	10.112
PM7_Global_Hardness_ev	5.056
PM7_Global_Softness_ev	0.19778481012658228
PM7_Chemical_Potential_ev	-4.963
PM7_Electronigativity_ev	4.963
PM7_Back_Donation_Energy_ev	-1.264
PM7_Electrophilicity_ev	2.435855320411392
OPENEYE_Name	ethyl (~{E})-2-methylpent-2-enoate
SMILES	C(=C(C(=O)OCC)C)CC
Canonical_SMILES	CCOC(=O)/C(=C/CC)/C
InChI	1/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h6H,4-5H2,1-3H3
InChI_3D	1S/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h6H,4-5H2,1-3H3/b7-6+
AuxInfo	1/0/N:5,6,4,7,8,1,2,3,9,10/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;s2;s2;;;s1s5;s6;d3;s3s8;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-1,1.7321,0;2,-3.4641,0;-.5,.866,0;1.5,-2.5981,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;1.567,-3.7141,0;2.433,-3.2141,0;2.25,-3.8971,0;-.067,1.116,0;-.933,.616,0;1.067,-2.8481,0;1.933,-2.3481,0;
Duplicates	ChEBI180291
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180291.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180291.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180291.sdf