CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41456_t0 (13030)

Formula C₅H₆O₂

MW 98.1

InChIKey LOGSONSNCYTHPS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

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 -0.74

logP 0.3085

PSA 34.14

MR 24.435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.823

PM7_Total_Energy_ev -1285.94297

PM7_Electronic_Energy_ev -4939.26393

PM7_Dipole_Debye 1.98086

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.467

PM7_LUMO_Energy_ev 0.208

PM7_COSMO_Area_square_ang 128.58

PM7_COSMO_Volue_cubic_ang 117.57

PM7_Electron_Affinity_ev -0.208

PM7_Ionization_Energy_ev 10.467

PM7_Energy_Gap_ev 10.675

PM7_Global_Hardness_ev 5.3375

PM7_Global_Softness_ev 0.1873536299765808

PM7_Chemical_Potential_ev -5.1295

PM7_Electronigativity_ev 5.1295

PM7_Back_Donation_Energy_ev -1.334375

PM7_Electrophilicity_ev 2.4648028337236534

OPENEYE_Name cyclopentane-1,3-dione

SMILES C1(=O)CC(=O)CC1

Canonical_SMILES O=C1CCC(=O)C1

InChI 1/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2

InChI_3D 1S/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2

AuxInfo 1/0/N:4,5,3,1,2,6,7/E:(1,2)(4,5)(6,7)/rA:13nCCCCCOOHHHHHH/rB:;s1s2;s1;s2s4;d1;d2;s3;s3;s4;s4;s5;s5;/rC:;-.5007,1.5426,0;.3117,.9519,0;-1.0014,0,0;-1.3079,.9519,0;.5869,-.8097,0;-.5022,2.5426,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-1.7648,.7488,0;-1.5585,1.3846,0;

Duplicates ChEBI41456_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41456_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41456_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41456_t0.sdf

Formula	C₅H₆O₂
MW	98.1
InChIKey	LOGSONSNCYTHPS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
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	-0.74
logP	0.3085
PSA	34.14
MR	24.435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.823
PM7_Total_Energy_ev	-1285.94297
PM7_Electronic_Energy_ev	-4939.26393
PM7_Dipole_Debye	1.98086
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.467
PM7_LUMO_Energy_ev	0.208
PM7_COSMO_Area_square_ang	128.58
PM7_COSMO_Volue_cubic_ang	117.57
PM7_Electron_Affinity_ev	-0.208
PM7_Ionization_Energy_ev	10.467
PM7_Energy_Gap_ev	10.675
PM7_Global_Hardness_ev	5.3375
PM7_Global_Softness_ev	0.1873536299765808
PM7_Chemical_Potential_ev	-5.1295
PM7_Electronigativity_ev	5.1295
PM7_Back_Donation_Energy_ev	-1.334375
PM7_Electrophilicity_ev	2.4648028337236534
OPENEYE_Name	cyclopentane-1,3-dione
SMILES	C1(=O)CC(=O)CC1
Canonical_SMILES	O=C1CCC(=O)C1
InChI	1/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2
InChI_3D	1S/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2
AuxInfo	1/0/N:4,5,3,1,2,6,7/E:(1,2)(4,5)(6,7)/rA:13nCCCCCOOHHHHHH/rB:;s1s2;s1;s2s4;d1;d2;s3;s3;s4;s4;s5;s5;/rC:;-.5007,1.5426,0;.3117,.9519,0;-1.0014,0,0;-1.3079,.9519,0;.5869,-.8097,0;-.5022,2.5426,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-1.7648,.7488,0;-1.5585,1.3846,0;
Duplicates	ChEBI41456_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41456_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41456_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41456_t0.sdf