CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25218 (7483)

Formula C₄H₅O₂

MW 85.08

InChIKey CERQOIWHTDAKMF-DLKLZUBSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 0.6471

PSA 37.3

MR 22.6398

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.8841

PM7_Total_Energy_ev -1150.7771

PM7_Electronic_Energy_ev -3910.60733

PM7_Dipole_Debye 6.52039

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.421

PM7_LUMO_Energy_ev 5.129

PM7_COSMO_Area_square_ang 121.5

PM7_COSMO_Volue_cubic_ang 108.84

PM7_Electron_Affinity_ev -5.129

PM7_Ionization_Energy_ev 4.421

PM7_Energy_Gap_ev 9.55

PM7_Global_Hardness_ev 4.775

PM7_Global_Softness_ev 0.2094240837696335

PM7_Chemical_Potential_ev 0.354

PM7_Electronigativity_ev -0.354

PM7_Back_Donation_Energy_ev -1.19375

PM7_Electrophilicity_ev 0.013122094240837696

OPENEYE_Name 2-methylprop-2-enoate

SMILES C=C(C(=O)[O-])C

Canonical_SMILES CC(=C)C(=O)O

InChI 1/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)/p-1/fC4H5O2/q-1

InChI_3D 1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)

AuxInfo 1/1/N:1,4,2,3,5,6/E:(5,6)/F:m/E:m/rA:11nCCCCO-OHHHHH/rB:d1;s2;s2;s3;d3;s1;s1;s4;s4;s4;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;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;

Duplicates ChEBI25218

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25218.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25218.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25218.sdf

Formula	C₄H₅O₂
MW	85.08
InChIKey	CERQOIWHTDAKMF-DLKLZUBSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	0.6471
PSA	37.3
MR	22.6398
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.8841
PM7_Total_Energy_ev	-1150.7771
PM7_Electronic_Energy_ev	-3910.60733
PM7_Dipole_Debye	6.52039
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.421
PM7_LUMO_Energy_ev	5.129
PM7_COSMO_Area_square_ang	121.5
PM7_COSMO_Volue_cubic_ang	108.84
PM7_Electron_Affinity_ev	-5.129
PM7_Ionization_Energy_ev	4.421
PM7_Energy_Gap_ev	9.55
PM7_Global_Hardness_ev	4.775
PM7_Global_Softness_ev	0.2094240837696335
PM7_Chemical_Potential_ev	0.354
PM7_Electronigativity_ev	-0.354
PM7_Back_Donation_Energy_ev	-1.19375
PM7_Electrophilicity_ev	0.013122094240837696
OPENEYE_Name	2-methylprop-2-enoate
SMILES	C=C(C(=O)[O-])C
Canonical_SMILES	CC(=C)C(=O)O
InChI	1/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)/p-1/fC4H5O2/q-1
InChI_3D	1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)
AuxInfo	1/1/N:1,4,2,3,5,6/E:(5,6)/F:m/E:m/rA:11nCCCCO-OHHHHH/rB:d1;s2;s2;s3;d3;s1;s1;s4;s4;s4;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;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;
Duplicates	ChEBI25218
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25218.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25218.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25218.sdf