CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182770_t1 (97746)

Formula C₅H₆O₂

MW 98.1

InChIKey QBDAFARLDLCWAT-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 0.28

logP 0.4895

PSA 26.3

MR 24.846

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.93958

PM7_Total_Energy_ev -1285.20719

PM7_Electronic_Energy_ev -5019.35171

PM7_Dipole_Debye 5.51382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.484

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 127.06

PM7_COSMO_Volue_cubic_ang 116.33

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 10.484

PM7_Energy_Gap_ev 10.064

PM7_Global_Hardness_ev 5.032

PM7_Global_Softness_ev 0.1987281399046105

PM7_Chemical_Potential_ev -5.452

PM7_Electronigativity_ev 5.452

PM7_Back_Donation_Energy_ev -1.258

PM7_Electrophilicity_ev 2.953527821939587

OPENEYE_Name 2,3-dihydropyran-6-one

SMILES C1=CC(=O)OCC1

Canonical_SMILES O=C1OCCC=C1

InChI 1/C5H6O2/c6-5-3-1-2-4-7-5/h1,3H,2,4H2

InChI_3D 1S/C5H6O2/c6-5-3-1-2-4-7-5/h1,3H,2,4H2

AuxInfo 1/0/N:1,2,4,5,3,6,7/rA:13nCCCCCOOHHHHHH/rB:s1;;d1s3;s2;d3;s3s5;s1;s2;s2;s4;s5;s5;/rC:;.8675,.4975,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;-1.735,2.0001,0;0,2.0104,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.3001,.2469,0;1.0404,1.9719,0;1.3597,1.4149,0;

Duplicates ChEBI182770_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182770_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182770_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182770_t1.sdf

Formula	C₅H₆O₂
MW	98.1
InChIKey	QBDAFARLDLCWAT-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	0.28
logP	0.4895
PSA	26.3
MR	24.846
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.93958
PM7_Total_Energy_ev	-1285.20719
PM7_Electronic_Energy_ev	-5019.35171
PM7_Dipole_Debye	5.51382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.484
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	127.06
PM7_COSMO_Volue_cubic_ang	116.33
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	10.484
PM7_Energy_Gap_ev	10.064
PM7_Global_Hardness_ev	5.032
PM7_Global_Softness_ev	0.1987281399046105
PM7_Chemical_Potential_ev	-5.452
PM7_Electronigativity_ev	5.452
PM7_Back_Donation_Energy_ev	-1.258
PM7_Electrophilicity_ev	2.953527821939587
OPENEYE_Name	2,3-dihydropyran-6-one
SMILES	C1=CC(=O)OCC1
Canonical_SMILES	O=C1OCCC=C1
InChI	1/C5H6O2/c6-5-3-1-2-4-7-5/h1,3H,2,4H2
InChI_3D	1S/C5H6O2/c6-5-3-1-2-4-7-5/h1,3H,2,4H2
AuxInfo	1/0/N:1,2,4,5,3,6,7/rA:13nCCCCCOOHHHHHH/rB:s1;;d1s3;s2;d3;s3s5;s1;s2;s2;s4;s5;s5;/rC:;.8675,.4975,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;-1.735,2.0001,0;0,2.0104,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.3001,.2469,0;1.0404,1.9719,0;1.3597,1.4149,0;
Duplicates	ChEBI182770_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182770_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182770_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182770_t1.sdf