CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36610 (11901)

Formula C₄H₆O₃

MW 102.09

InChIKey WFDIJRYMOXRFFG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.1

logP 0.096

PSA 43.37

MR 22.827

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.75269

PM7_Total_Energy_ev -1458.72967

PM7_Electronic_Energy_ev -5433.5346

PM7_Dipole_Debye 4.69687

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.651

PM7_LUMO_Energy_ev 0.277

PM7_COSMO_Area_square_ang 136.11

PM7_COSMO_Volue_cubic_ang 121.35

PM7_Electron_Affinity_ev -0.277

PM7_Ionization_Energy_ev 10.651

PM7_Energy_Gap_ev 10.928

PM7_Global_Hardness_ev 5.464

PM7_Global_Softness_ev 0.18301610541727673

PM7_Chemical_Potential_ev -5.187

PM7_Electronigativity_ev 5.187

PM7_Back_Donation_Energy_ev -1.366

PM7_Electrophilicity_ev 2.462021321376281

OPENEYE_Name acetyl acetate

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

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

InChI 1/C4H6O3/c1-3(5)7-4(2)6/h1-2H3

InChI_3D 1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3

AuxInfo 1/0/N:3,4,1,2,5,6,7/E:(1,2)(3,4)(5,6)/rA:13nCCCCOOOHHHHHH/rB:;s1;s2;d1;d2;s1s2;s3;s3;s3;s4;s4;s4;/rC:;0,1.7321,0;-.5,-.866,0;1,1.7321,0;1,0,0;-.5,2.5981,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;

Duplicates ChEBI36610

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36610.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36610.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36610.sdf

Formula	C₄H₆O₃
MW	102.09
InChIKey	WFDIJRYMOXRFFG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.1
logP	0.096
PSA	43.37
MR	22.827
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.75269
PM7_Total_Energy_ev	-1458.72967
PM7_Electronic_Energy_ev	-5433.5346
PM7_Dipole_Debye	4.69687
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.651
PM7_LUMO_Energy_ev	0.277
PM7_COSMO_Area_square_ang	136.11
PM7_COSMO_Volue_cubic_ang	121.35
PM7_Electron_Affinity_ev	-0.277
PM7_Ionization_Energy_ev	10.651
PM7_Energy_Gap_ev	10.928
PM7_Global_Hardness_ev	5.464
PM7_Global_Softness_ev	0.18301610541727673
PM7_Chemical_Potential_ev	-5.187
PM7_Electronigativity_ev	5.187
PM7_Back_Donation_Energy_ev	-1.366
PM7_Electrophilicity_ev	2.462021321376281
OPENEYE_Name	acetyl acetate
SMILES	C(=O)(C)OC(=O)C
Canonical_SMILES	CC(=O)OC(=O)C
InChI	1/C4H6O3/c1-3(5)7-4(2)6/h1-2H3
InChI_3D	1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3
AuxInfo	1/0/N:3,4,1,2,5,6,7/E:(1,2)(3,4)(5,6)/rA:13nCCCCOOOHHHHHH/rB:;s1;s2;d1;d2;s1s2;s3;s3;s3;s4;s4;s4;/rC:;0,1.7321,0;-.5,-.866,0;1,1.7321,0;1,0,0;-.5,2.5981,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;
Duplicates	ChEBI36610
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36610.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36610.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36610.sdf