CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34840 (11287)

Formula C₅H₈O₂

MW 100.12

InChIKey VVQNEPGJFQJSBK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

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 0.79

logP 0.7355

PSA 26.3

MR 26.96

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.5117

PM7_Total_Energy_ev -1312.48067

PM7_Electronic_Energy_ev -5267.84477

PM7_Dipole_Debye 2.04604

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.553

PM7_LUMO_Energy_ev -0.114

PM7_COSMO_Area_square_ang 143.44

PM7_COSMO_Volue_cubic_ang 131.85

PM7_Electron_Affinity_ev 0.114

PM7_Ionization_Energy_ev 10.553

PM7_Energy_Gap_ev 10.439

PM7_Global_Hardness_ev 5.2195

PM7_Global_Softness_ev 0.1915892326851231

PM7_Chemical_Potential_ev -5.3335

PM7_Electronigativity_ev 5.3335

PM7_Back_Donation_Energy_ev -1.304875

PM7_Electrophilicity_ev 2.724994946833988

OPENEYE_Name methyl 2-methylprop-2-enoate

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

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

InChI 1/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3

InChI_3D 1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3

AuxInfo 1/0/N:1,4,5,2,3,6,7/rA:15nCCCCCOOHHHHHHHH/rB:d1;s2;s2;;d3;s3s5;s1;s1;s4;s4;s4;s5;s5;s5;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;3,1.7321,0;1,1.7321,0;2.5,.866,0;-.25,-.433,0;-.25,.433,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;3.433,1.4821,0;2.567,1.9821,0;3.25,2.1651,0;

Duplicates ChEBI34840

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34840.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34840.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34840.sdf

Formula	C₅H₈O₂
MW	100.12
InChIKey	VVQNEPGJFQJSBK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
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	0.79
logP	0.7355
PSA	26.3
MR	26.96
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.5117
PM7_Total_Energy_ev	-1312.48067
PM7_Electronic_Energy_ev	-5267.84477
PM7_Dipole_Debye	2.04604
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.553
PM7_LUMO_Energy_ev	-0.114
PM7_COSMO_Area_square_ang	143.44
PM7_COSMO_Volue_cubic_ang	131.85
PM7_Electron_Affinity_ev	0.114
PM7_Ionization_Energy_ev	10.553
PM7_Energy_Gap_ev	10.439
PM7_Global_Hardness_ev	5.2195
PM7_Global_Softness_ev	0.1915892326851231
PM7_Chemical_Potential_ev	-5.3335
PM7_Electronigativity_ev	5.3335
PM7_Back_Donation_Energy_ev	-1.304875
PM7_Electrophilicity_ev	2.724994946833988
OPENEYE_Name	methyl 2-methylprop-2-enoate
SMILES	C=C(C(=O)OC)C
Canonical_SMILES	COC(=O)C(=C)C
InChI	1/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3
InChI_3D	1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3
AuxInfo	1/0/N:1,4,5,2,3,6,7/rA:15nCCCCCOOHHHHHHHH/rB:d1;s2;s2;;d3;s3s5;s1;s1;s4;s4;s4;s5;s5;s5;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;3,1.7321,0;1,1.7321,0;2.5,.866,0;-.25,-.433,0;-.25,.433,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;3.433,1.4821,0;2.567,1.9821,0;3.25,2.1651,0;
Duplicates	ChEBI34840
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34840.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34840.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34840.sdf