CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185318 (99954)

Formula C₆H₁₀O₂

MW 114.14

InChIKey YYJWBYNQJLBIGS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 2

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 0.94

logP 1.1256

PSA 26.3

MR 31.767

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.82883

PM7_Total_Energy_ev -1462.624

PM7_Electronic_Energy_ev -6415.0179

PM7_Dipole_Debye 2.05348

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.038

PM7_LUMO_Energy_ev 0.062

PM7_COSMO_Area_square_ang 160.93

PM7_COSMO_Volue_cubic_ang 151.65

PM7_Electron_Affinity_ev -0.062

PM7_Ionization_Energy_ev 10.038

PM7_Energy_Gap_ev 10.1

PM7_Global_Hardness_ev 5.05

PM7_Global_Softness_ev 0.19801980198019803

PM7_Chemical_Potential_ev -4.988

PM7_Electronigativity_ev 4.988

PM7_Back_Donation_Energy_ev -1.2625

PM7_Electrophilicity_ev 2.463380594059406

OPENEYE_Name methyl (~{E})-2-methylbut-2-enoate

SMILES C(=C(C(=O)OC)C)C

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

InChI 1/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3

InChI_3D 1S/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3/b5-4+

AuxInfo 1/0/N:4,5,6,1,2,3,7,8/rA:18nCCCCCCOOHHHHHHHHHH/rB:w1;s2;s1;s2;;d3;s3s6;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;-.5,-.866,0;0,-1.7321,0;-.5,.866,0;-1.5,-.866,0;0,-3.4641,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.433,-3.7141,0;.433,-3.2141,0;.25,-3.8971,0;

Duplicates ChEBI185318

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185318.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185318.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185318.sdf

Formula	C₆H₁₀O₂
MW	114.14
InChIKey	YYJWBYNQJLBIGS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	2
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	0.94
logP	1.1256
PSA	26.3
MR	31.767
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.82883
PM7_Total_Energy_ev	-1462.624
PM7_Electronic_Energy_ev	-6415.0179
PM7_Dipole_Debye	2.05348
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.038
PM7_LUMO_Energy_ev	0.062
PM7_COSMO_Area_square_ang	160.93
PM7_COSMO_Volue_cubic_ang	151.65
PM7_Electron_Affinity_ev	-0.062
PM7_Ionization_Energy_ev	10.038
PM7_Energy_Gap_ev	10.1
PM7_Global_Hardness_ev	5.05
PM7_Global_Softness_ev	0.19801980198019803
PM7_Chemical_Potential_ev	-4.988
PM7_Electronigativity_ev	4.988
PM7_Back_Donation_Energy_ev	-1.2625
PM7_Electrophilicity_ev	2.463380594059406
OPENEYE_Name	methyl (~{E})-2-methylbut-2-enoate
SMILES	C(=C(C(=O)OC)C)C
Canonical_SMILES	COC(=O)/C(=C/C)/C
InChI	1/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3
InChI_3D	1S/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3/b5-4+
AuxInfo	1/0/N:4,5,6,1,2,3,7,8/rA:18nCCCCCCOOHHHHHHHHHH/rB:w1;s2;s1;s2;;d3;s3s6;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;-.5,-.866,0;0,-1.7321,0;-.5,.866,0;-1.5,-.866,0;0,-3.4641,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.433,-3.7141,0;.433,-3.2141,0;.25,-3.8971,0;
Duplicates	ChEBI185318
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185318.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185318.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185318.sdf