CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48058 (13896)

Formula C₄H₆O

MW 70.09

InChIKey FUSUHKVFWTUUBE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 0.7614

PSA 17.07

MR 21.068

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.03926

PM7_Total_Energy_ev -867.09117

PM7_Electronic_Energy_ev -2918.94393

PM7_Dipole_Debye 2.91443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.201

PM7_LUMO_Energy_ev -0.236

PM7_COSMO_Area_square_ang 115.53

PM7_COSMO_Volue_cubic_ang 100.14

PM7_Electron_Affinity_ev 0.236

PM7_Ionization_Energy_ev 10.201

PM7_Energy_Gap_ev 9.965

PM7_Global_Hardness_ev 4.9825

PM7_Global_Softness_ev 0.2007024586051179

PM7_Chemical_Potential_ev -5.2185

PM7_Electronigativity_ev 5.2185

PM7_Back_Donation_Energy_ev -1.245625

PM7_Electrophilicity_ev 2.7328391620672354

OPENEYE_Name but-3-en-2-one

SMILES C=CC(=O)C

Canonical_SMILES CC(=O)C=C

InChI 1/C4H6O/c1-3-4(2)5/h3H,1H2,2H3

InChI_3D 1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3

AuxInfo 1/0/N:1,4,2,3,5/rA:11nCCCCOHHHHHH/rB:d1;s2;s3;d3;s1;s1;s2;s4;s4;s4;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.5,1.366,0;3,.866,0;2.5,.366,0;

Duplicates ChEBI48058

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48058.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48058.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48058.sdf

Formula	C₄H₆O
MW	70.09
InChIKey	FUSUHKVFWTUUBE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	0.7614
PSA	17.07
MR	21.068
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.03926
PM7_Total_Energy_ev	-867.09117
PM7_Electronic_Energy_ev	-2918.94393
PM7_Dipole_Debye	2.91443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.201
PM7_LUMO_Energy_ev	-0.236
PM7_COSMO_Area_square_ang	115.53
PM7_COSMO_Volue_cubic_ang	100.14
PM7_Electron_Affinity_ev	0.236
PM7_Ionization_Energy_ev	10.201
PM7_Energy_Gap_ev	9.965
PM7_Global_Hardness_ev	4.9825
PM7_Global_Softness_ev	0.2007024586051179
PM7_Chemical_Potential_ev	-5.2185
PM7_Electronigativity_ev	5.2185
PM7_Back_Donation_Energy_ev	-1.245625
PM7_Electrophilicity_ev	2.7328391620672354
OPENEYE_Name	but-3-en-2-one
SMILES	C=CC(=O)C
Canonical_SMILES	CC(=O)C=C
InChI	1/C4H6O/c1-3-4(2)5/h3H,1H2,2H3
InChI_3D	1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3
AuxInfo	1/0/N:1,4,2,3,5/rA:11nCCCCOHHHHHH/rB:d1;s2;s3;d3;s1;s1;s2;s4;s4;s4;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.5,1.366,0;3,.866,0;2.5,.366,0;
Duplicates	ChEBI48058
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48058.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48058.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48058.sdf