CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI14750_t0 (4878)

Formula C₅H₈O₂

MW 100.12

InChIKey YRKCREAYFQTBPV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 2

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 -0.1

logP 0.5545

PSA 34.14

MR 26.549

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.90961

PM7_Total_Energy_ev -1313.15211

PM7_Electronic_Energy_ev -5206.59794

PM7_Dipole_Debye 1.05406

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.493

PM7_LUMO_Energy_ev 0.089

PM7_COSMO_Area_square_ang 142.02

PM7_COSMO_Volue_cubic_ang 134.45

PM7_Electron_Affinity_ev -0.089

PM7_Ionization_Energy_ev 10.493

PM7_Energy_Gap_ev 10.582

PM7_Global_Hardness_ev 5.291

PM7_Global_Softness_ev 0.189000189000189

PM7_Chemical_Potential_ev -5.202

PM7_Electronigativity_ev 5.202

PM7_Back_Donation_Energy_ev -1.32275

PM7_Electrophilicity_ev 2.5572485352485352

OPENEYE_Name pentane-2,4-dione

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

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

InChI 1/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3

InChI_3D 1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3

AuxInfo 1/0/N:3,4,5,1,2,6,7/E:(1,2)(4,5)(6,7)/rA:15nCCCCCOOHHHHHHHH/rB:;s1;s2;s1s2;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-.5,.866,0;1,0,0;-.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2,2.2321,0;-2,1.2321,0;-2.5,1.7321,0;-.067,1.116,0;-.933,.616,0;

Duplicates ChEBI14750_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/ChEBI14750_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/ChEBI14750_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/ChEBI14750_t0.sdf

Formula	C₅H₈O₂
MW	100.12
InChIKey	YRKCREAYFQTBPV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	2
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	-0.1
logP	0.5545
PSA	34.14
MR	26.549
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.90961
PM7_Total_Energy_ev	-1313.15211
PM7_Electronic_Energy_ev	-5206.59794
PM7_Dipole_Debye	1.05406
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.493
PM7_LUMO_Energy_ev	0.089
PM7_COSMO_Area_square_ang	142.02
PM7_COSMO_Volue_cubic_ang	134.45
PM7_Electron_Affinity_ev	-0.089
PM7_Ionization_Energy_ev	10.493
PM7_Energy_Gap_ev	10.582
PM7_Global_Hardness_ev	5.291
PM7_Global_Softness_ev	0.189000189000189
PM7_Chemical_Potential_ev	-5.202
PM7_Electronigativity_ev	5.202
PM7_Back_Donation_Energy_ev	-1.32275
PM7_Electrophilicity_ev	2.5572485352485352
OPENEYE_Name	pentane-2,4-dione
SMILES	C(=O)(C)CC(=O)C
Canonical_SMILES	CC(=O)CC(=O)C
InChI	1/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
InChI_3D	1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
AuxInfo	1/0/N:3,4,5,1,2,6,7/E:(1,2)(4,5)(6,7)/rA:15nCCCCCOOHHHHHHHH/rB:;s1;s2;s1s2;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-.5,.866,0;1,0,0;-.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2,2.2321,0;-2,1.2321,0;-2.5,1.7321,0;-.067,1.116,0;-.933,.616,0;
Duplicates	ChEBI14750_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/ChEBI14750_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/ChEBI14750_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/ChEBI14750_t0.sdf