CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38120_t0 (12255)

Formula C₄H₄O₂

MW 84.07

InChIKey RHDGNLCLDBVESU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 10

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 -0.14

logP 0.447

PSA 26.3

MR 20.039

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.58542

PM7_Total_Energy_ev -1135.1028

PM7_Electronic_Energy_ev -3905.6848

PM7_Dipole_Debye 3.81444

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.314

PM7_LUMO_Energy_ev 0.068

PM7_COSMO_Area_square_ang 110.14

PM7_COSMO_Volue_cubic_ang 96.15

PM7_Electron_Affinity_ev -0.068

PM7_Ionization_Energy_ev 10.314

PM7_Energy_Gap_ev 10.382

PM7_Global_Hardness_ev 5.191

PM7_Global_Softness_ev 0.19264110961279138

PM7_Chemical_Potential_ev -5.123

PM7_Electronigativity_ev 5.123

PM7_Back_Donation_Energy_ev -1.29775

PM7_Electrophilicity_ev 2.527945386245425

OPENEYE_Name 3~{H}-furan-2-one

SMILES C1=COC(=O)C1

Canonical_SMILES O=C1CC=CO1

InChI 1/C4H4O2/c5-4-2-1-3-6-4/h1,3H,2H2

InChI_3D 1S/C4H4O2/c5-4-2-1-3-6-4/h1,3H,2H2

AuxInfo 1/0/N:1,4,2,3,5,6/rA:10nCCCCOOHHHH/rB:d1;;s1s3;d3;s2s3;s1;s2;s4;s4;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.2648,1.2595,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.4904,-.1047,0;.9488,-.4972,0;

Duplicates ChEBI38120_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38120_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38120_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38120_t0.sdf

Formula	C₄H₄O₂
MW	84.07
InChIKey	RHDGNLCLDBVESU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	10
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	-0.14
logP	0.447
PSA	26.3
MR	20.039
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.58542
PM7_Total_Energy_ev	-1135.1028
PM7_Electronic_Energy_ev	-3905.6848
PM7_Dipole_Debye	3.81444
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.314
PM7_LUMO_Energy_ev	0.068
PM7_COSMO_Area_square_ang	110.14
PM7_COSMO_Volue_cubic_ang	96.15
PM7_Electron_Affinity_ev	-0.068
PM7_Ionization_Energy_ev	10.314
PM7_Energy_Gap_ev	10.382
PM7_Global_Hardness_ev	5.191
PM7_Global_Softness_ev	0.19264110961279138
PM7_Chemical_Potential_ev	-5.123
PM7_Electronigativity_ev	5.123
PM7_Back_Donation_Energy_ev	-1.29775
PM7_Electrophilicity_ev	2.527945386245425
OPENEYE_Name	3~{H}-furan-2-one
SMILES	C1=COC(=O)C1
Canonical_SMILES	O=C1CC=CO1
InChI	1/C4H4O2/c5-4-2-1-3-6-4/h1,3H,2H2
InChI_3D	1S/C4H4O2/c5-4-2-1-3-6-4/h1,3H,2H2
AuxInfo	1/0/N:1,4,2,3,5,6/rA:10nCCCCOOHHHH/rB:d1;;s1s3;d3;s2s3;s1;s2;s4;s4;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.2648,1.2595,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.4904,-.1047,0;.9488,-.4972,0;
Duplicates	ChEBI38120_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38120_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38120_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38120_t0.sdf