CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195197 (108380)

Formula C₅H₆O₂

MW 98.1

InChIKey VEFDLKXOSOFUIN-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 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.05

logP 0.8371

PSA 26.3

MR 24.846

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.93458

PM7_Total_Energy_ev -1285.33665

PM7_Electronic_Energy_ev -5020.10531

PM7_Dipole_Debye 4.21913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.071

PM7_LUMO_Energy_ev 0.205

PM7_COSMO_Area_square_ang 126.69

PM7_COSMO_Volue_cubic_ang 116.26

PM7_Electron_Affinity_ev -0.205

PM7_Ionization_Energy_ev 10.071

PM7_Energy_Gap_ev 10.276

PM7_Global_Hardness_ev 5.138

PM7_Global_Softness_ev 0.1946282600233554

PM7_Chemical_Potential_ev -4.933

PM7_Electronigativity_ev 4.933

PM7_Back_Donation_Energy_ev -1.2845

PM7_Electrophilicity_ev 2.3680896263137408

OPENEYE_Name 3,4-dihydropyran-2-one

SMILES C1=COC(=O)CC1

Canonical_SMILES O=C1CCC=CO1

InChI 1/C5H6O2/c6-5-3-1-2-4-7-5/h2,4H,1,3H2

InChI_3D 1S/C5H6O2/c6-5-3-1-2-4-7-5/h2,4H,1,3H2

AuxInfo 1/0/N:4,1,5,2,3,6,7/rA:13nCCCCCOOHHHHHH/rB:d1;;s1;s3s4;d3;s2s3;s1;s2;s4;s4;s5;s5;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;1.735,2.0001,0;0,2.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;

Duplicates ChEBI195197

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195197.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195197.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195197.sdf

Formula	C₅H₆O₂
MW	98.1
InChIKey	VEFDLKXOSOFUIN-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	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.05
logP	0.8371
PSA	26.3
MR	24.846
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.93458
PM7_Total_Energy_ev	-1285.33665
PM7_Electronic_Energy_ev	-5020.10531
PM7_Dipole_Debye	4.21913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.071
PM7_LUMO_Energy_ev	0.205
PM7_COSMO_Area_square_ang	126.69
PM7_COSMO_Volue_cubic_ang	116.26
PM7_Electron_Affinity_ev	-0.205
PM7_Ionization_Energy_ev	10.071
PM7_Energy_Gap_ev	10.276
PM7_Global_Hardness_ev	5.138
PM7_Global_Softness_ev	0.1946282600233554
PM7_Chemical_Potential_ev	-4.933
PM7_Electronigativity_ev	4.933
PM7_Back_Donation_Energy_ev	-1.2845
PM7_Electrophilicity_ev	2.3680896263137408
OPENEYE_Name	3,4-dihydropyran-2-one
SMILES	C1=COC(=O)CC1
Canonical_SMILES	O=C1CCC=CO1
InChI	1/C5H6O2/c6-5-3-1-2-4-7-5/h2,4H,1,3H2
InChI_3D	1S/C5H6O2/c6-5-3-1-2-4-7-5/h2,4H,1,3H2
AuxInfo	1/0/N:4,1,5,2,3,6,7/rA:13nCCCCCOOHHHHHH/rB:d1;;s1;s3s4;d3;s2s3;s1;s2;s4;s4;s5;s5;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;1.735,2.0001,0;0,2.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;
Duplicates	ChEBI195197
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195197.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195197.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195197.sdf