CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35900 (11674)

Formula C₄H₅O₂

MW 85.08

InChIKey PVEOYINWKBTPIZ-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 3

Unbranched_Chain 3

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 0.79

logP 0.6471

PSA 37.3

MR 22.6398

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.95902

PM7_Total_Energy_ev -1150.77894

PM7_Electronic_Energy_ev -3855.47454

PM7_Dipole_Debye 6.89845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.441

PM7_LUMO_Energy_ev 4.677

PM7_COSMO_Area_square_ang 124.41

PM7_COSMO_Volue_cubic_ang 110.11

PM7_Electron_Affinity_ev -4.677

PM7_Ionization_Energy_ev 4.441

PM7_Energy_Gap_ev 9.118

PM7_Global_Hardness_ev 4.559

PM7_Global_Softness_ev 0.21934634788330773

PM7_Chemical_Potential_ev 0.118

PM7_Electronigativity_ev -0.118

PM7_Back_Donation_Energy_ev -1.13975

PM7_Electrophilicity_ev 0.0015270892739635885

OPENEYE_Name but-3-enoate

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

Canonical_SMILES OC(=O)CC=C

InChI 1/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)/p-1/fC4H5O2/q-1

InChI_3D 1S/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)

AuxInfo 1/1/N:1,2,4,3,5,6/E:(5,6)/F:m/E:m/rA:11nCCCCO-OHHHHH/rB:d1;;s2s3;s3;d3;s1;s1;s2;s4;s4;/rC:;1,0,0;2,1.7321,0;1.5,.866,0;1.5,2.5981,0;3,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;

Duplicates ChEBI35900

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35900.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35900.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35900.sdf

Formula	C₄H₅O₂
MW	85.08
InChIKey	PVEOYINWKBTPIZ-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	3
Unbranched_Chain	3
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	0.79
logP	0.6471
PSA	37.3
MR	22.6398
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.95902
PM7_Total_Energy_ev	-1150.77894
PM7_Electronic_Energy_ev	-3855.47454
PM7_Dipole_Debye	6.89845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.441
PM7_LUMO_Energy_ev	4.677
PM7_COSMO_Area_square_ang	124.41
PM7_COSMO_Volue_cubic_ang	110.11
PM7_Electron_Affinity_ev	-4.677
PM7_Ionization_Energy_ev	4.441
PM7_Energy_Gap_ev	9.118
PM7_Global_Hardness_ev	4.559
PM7_Global_Softness_ev	0.21934634788330773
PM7_Chemical_Potential_ev	0.118
PM7_Electronigativity_ev	-0.118
PM7_Back_Donation_Energy_ev	-1.13975
PM7_Electrophilicity_ev	0.0015270892739635885
OPENEYE_Name	but-3-enoate
SMILES	C=CCC(=O)[O-]
Canonical_SMILES	OC(=O)CC=C
InChI	1/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)/p-1/fC4H5O2/q-1
InChI_3D	1S/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)
AuxInfo	1/1/N:1,2,4,3,5,6/E:(5,6)/F:m/E:m/rA:11nCCCCO-OHHHHH/rB:d1;;s2s3;s3;d3;s1;s1;s2;s4;s4;/rC:;1,0,0;2,1.7321,0;1.5,.866,0;1.5,2.5981,0;3,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;
Duplicates	ChEBI35900
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35900.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35900.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35900.sdf