CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16583 (5745)

Formula C₄H₆O₂

MW 86.09

InChIKey QSJXEFYPDANLFS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

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 -0.18

logP 0.1644

PSA 34.14

MR 21.742

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.2027

PM7_Total_Energy_ev -1162.86142

PM7_Electronic_Energy_ev -4097.07765

PM7_Dipole_Debye 0.00646

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.087

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 123.92

PM7_COSMO_Volue_cubic_ang 111.35

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 10.087

PM7_Energy_Gap_ev 9.294

PM7_Global_Hardness_ev 4.647

PM7_Global_Softness_ev 0.21519259737465032

PM7_Chemical_Potential_ev -5.44

PM7_Electronigativity_ev 5.44

PM7_Back_Donation_Energy_ev -1.16175

PM7_Electrophilicity_ev 3.1841618248332257

OPENEYE_Name butane-2,3-dione

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

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

InChI 1/C4H6O2/c1-3(5)4(2)6/h1-2H3

InChI_3D 1S/C4H6O2/c1-3(5)4(2)6/h1-2H3

AuxInfo 1/0/N:3,4,1,2,5,6/E:(1,2)(3,4)(5,6)/rA:12nCCCCOOHHHHHH/rB:s1;s1;s2;d1;d2;s3;s3;s3;s4;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;1,0,0;0,-1.7321,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;

Duplicates ChEBI16583

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16583.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16583.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16583.sdf

Formula	C₄H₆O₂
MW	86.09
InChIKey	QSJXEFYPDANLFS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
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	-0.18
logP	0.1644
PSA	34.14
MR	21.742
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.2027
PM7_Total_Energy_ev	-1162.86142
PM7_Electronic_Energy_ev	-4097.07765
PM7_Dipole_Debye	0.00646
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.087
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	123.92
PM7_COSMO_Volue_cubic_ang	111.35
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	10.087
PM7_Energy_Gap_ev	9.294
PM7_Global_Hardness_ev	4.647
PM7_Global_Softness_ev	0.21519259737465032
PM7_Chemical_Potential_ev	-5.44
PM7_Electronigativity_ev	5.44
PM7_Back_Donation_Energy_ev	-1.16175
PM7_Electrophilicity_ev	3.1841618248332257
OPENEYE_Name	butane-2,3-dione
SMILES	C(=O)(C(=O)C)C
Canonical_SMILES	CC(=O)C(=O)C
InChI	1/C4H6O2/c1-3(5)4(2)6/h1-2H3
InChI_3D	1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
AuxInfo	1/0/N:3,4,1,2,5,6/E:(1,2)(3,4)(5,6)/rA:12nCCCCOOHHHHHH/rB:s1;s1;s2;d1;d2;s3;s3;s3;s4;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;1,0,0;0,-1.7321,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;
Duplicates	ChEBI16583
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16583.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16583.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16583.sdf