CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04699 (5022)

Formula C₄H₆O₂

MW 86.09

InChIKey YEJRWHAVMIAJKC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 12

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 0.03

logP 0.3234

PSA 26.3

MR 20.513

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.88303

PM7_Total_Energy_ev -1162.98452

PM7_Electronic_Energy_ev -4281.02572

PM7_Dipole_Debye 4.80099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.704

PM7_LUMO_Energy_ev 0.914

PM7_COSMO_Area_square_ang 115.56

PM7_COSMO_Volue_cubic_ang 102.46

PM7_Electron_Affinity_ev -0.914

PM7_Ionization_Energy_ev 10.704

PM7_Energy_Gap_ev 11.618

PM7_Global_Hardness_ev 5.809

PM7_Global_Softness_ev 0.17214666896195557

PM7_Chemical_Potential_ev -4.895

PM7_Electronigativity_ev 4.895

PM7_Back_Donation_Energy_ev -1.45225

PM7_Electrophilicity_ev 2.062405319332071

OPENEYE_Name tetrahydrofuran-2-one

SMILES C1(=O)CCCO1

Canonical_SMILES O=C1CCCO1

InChI 1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2

InChI_3D 1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2

AuxInfo 1/0/N:3,2,4,1,5,6/rA:12nCCCCOOHHHHHH/rB:s1;s2;s3;d1;s1s4;s2;s2;s3;s3;s4;s4;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;-1.2577,1.2604,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;

Duplicates DB04699

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04699.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04699.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04699.sdf

Formula	C₄H₆O₂
MW	86.09
InChIKey	YEJRWHAVMIAJKC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	12
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	0.03
logP	0.3234
PSA	26.3
MR	20.513
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.88303
PM7_Total_Energy_ev	-1162.98452
PM7_Electronic_Energy_ev	-4281.02572
PM7_Dipole_Debye	4.80099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.704
PM7_LUMO_Energy_ev	0.914
PM7_COSMO_Area_square_ang	115.56
PM7_COSMO_Volue_cubic_ang	102.46
PM7_Electron_Affinity_ev	-0.914
PM7_Ionization_Energy_ev	10.704
PM7_Energy_Gap_ev	11.618
PM7_Global_Hardness_ev	5.809
PM7_Global_Softness_ev	0.17214666896195557
PM7_Chemical_Potential_ev	-4.895
PM7_Electronigativity_ev	4.895
PM7_Back_Donation_Energy_ev	-1.45225
PM7_Electrophilicity_ev	2.062405319332071
OPENEYE_Name	tetrahydrofuran-2-one
SMILES	C1(=O)CCCO1
Canonical_SMILES	O=C1CCCO1
InChI	1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2
InChI_3D	1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2
AuxInfo	1/0/N:3,2,4,1,5,6/rA:12nCCCCOOHHHHHH/rB:s1;s2;s3;d1;s1s4;s2;s2;s3;s3;s4;s4;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;-1.2577,1.2604,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;
Duplicates	DB04699
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04699.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04699.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04699.sdf