CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09348 (8968)

Formula C₃H₄O₂

MW 72.06

InChIKey VEZXCJBBBCKRPI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 9

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.46

logP -0.0667

PSA 26.3

MR 15.706

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.60904

PM7_Total_Energy_ev -1012.1823

PM7_Electronic_Energy_ev -3182.41229

PM7_Dipole_Debye 4.19915

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.964

PM7_LUMO_Energy_ev 0.72

PM7_COSMO_Area_square_ang 101.14

PM7_COSMO_Volue_cubic_ang 84.72

PM7_Electron_Affinity_ev -0.72

PM7_Ionization_Energy_ev 10.964

PM7_Energy_Gap_ev 11.684

PM7_Global_Hardness_ev 5.842

PM7_Global_Softness_ev 0.17117425539198905

PM7_Chemical_Potential_ev -5.122

PM7_Electronigativity_ev 5.122

PM7_Back_Donation_Energy_ev -1.4605

PM7_Electrophilicity_ev 2.2453683669976034

OPENEYE_Name oxetan-2-one

SMILES C1(=O)CCO1

Canonical_SMILES C1COC1=O

InChI 1/C3H4O2/c4-3-1-2-5-3/h1-2H2

InChI_3D 1S/C3H4O2/c4-3-1-2-5-3/h1-2H2

AuxInfo 1/0/N:2,3,1,4,5/rA:9nCCCOOHHHH/rB:s1;s2;d1;s1s3;s2;s2;s3;s3;/rC:.0051,.9999,0;;.9999,-.0051,0;-.6984,1.7106,0;1.005,.9948,0;-.0026,-.5,0;-.5,.0026,0;1.4999,-.0077,0;.9973,-.5051,0;

Duplicates DB09348

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09348.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09348.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09348.sdf

Formula	C₃H₄O₂
MW	72.06
InChIKey	VEZXCJBBBCKRPI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	9
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.46
logP	-0.0667
PSA	26.3
MR	15.706
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.60904
PM7_Total_Energy_ev	-1012.1823
PM7_Electronic_Energy_ev	-3182.41229
PM7_Dipole_Debye	4.19915
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.964
PM7_LUMO_Energy_ev	0.72
PM7_COSMO_Area_square_ang	101.14
PM7_COSMO_Volue_cubic_ang	84.72
PM7_Electron_Affinity_ev	-0.72
PM7_Ionization_Energy_ev	10.964
PM7_Energy_Gap_ev	11.684
PM7_Global_Hardness_ev	5.842
PM7_Global_Softness_ev	0.17117425539198905
PM7_Chemical_Potential_ev	-5.122
PM7_Electronigativity_ev	5.122
PM7_Back_Donation_Energy_ev	-1.4605
PM7_Electrophilicity_ev	2.2453683669976034
OPENEYE_Name	oxetan-2-one
SMILES	C1(=O)CCO1
Canonical_SMILES	C1COC1=O
InChI	1/C3H4O2/c4-3-1-2-5-3/h1-2H2
InChI_3D	1S/C3H4O2/c4-3-1-2-5-3/h1-2H2
AuxInfo	1/0/N:2,3,1,4,5/rA:9nCCCOOHHHH/rB:s1;s2;d1;s1s3;s2;s2;s3;s3;/rC:.0051,.9999,0;;.9999,-.0051,0;-.6984,1.7106,0;1.005,.9948,0;-.0026,-.5,0;-.5,.0026,0;1.4999,-.0077,0;.9973,-.5051,0;
Duplicates	DB09348
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09348.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09348.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09348.sdf