CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182770_t0 (97745)

Formula C₅H₆O₂

MW 98.1

InChIKey VREFDQNWPNDZEX-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 -64.03242

PM7_Total_Energy_ev -1285.25256

PM7_Electronic_Energy_ev -5002.54223

PM7_Dipole_Debye 4.78722

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.465

PM7_LUMO_Energy_ev 0.255

PM7_COSMO_Area_square_ang 127.38

PM7_COSMO_Volue_cubic_ang 115.82

PM7_Electron_Affinity_ev -0.255

PM7_Ionization_Energy_ev 10.465

PM7_Energy_Gap_ev 10.72

PM7_Global_Hardness_ev 5.36

PM7_Global_Softness_ev 0.1865671641791045

PM7_Chemical_Potential_ev -5.105

PM7_Electronigativity_ev 5.105

PM7_Back_Donation_Energy_ev -1.34

PM7_Electrophilicity_ev 2.431065764925373

OPENEYE_Name 2,5-dihydropyran-6-one

SMILES C1=CCOC(=O)C1

Canonical_SMILES O=C1CC=CCO1

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

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

AuxInfo 1/0/N:1,2,4,5,3,6,7/rA:13nCCCCCOOHHHHHH/rB:d1;;s1s3;s2;d3;s3s5;s1;s2;s4;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;1.3001,.2469,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;

Duplicates ChEBI182770_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182770_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182770_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182770_t0.sdf

Formula	C₅H₆O₂
MW	98.1
InChIKey	VREFDQNWPNDZEX-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	-64.03242
PM7_Total_Energy_ev	-1285.25256
PM7_Electronic_Energy_ev	-5002.54223
PM7_Dipole_Debye	4.78722
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.465
PM7_LUMO_Energy_ev	0.255
PM7_COSMO_Area_square_ang	127.38
PM7_COSMO_Volue_cubic_ang	115.82
PM7_Electron_Affinity_ev	-0.255
PM7_Ionization_Energy_ev	10.465
PM7_Energy_Gap_ev	10.72
PM7_Global_Hardness_ev	5.36
PM7_Global_Softness_ev	0.1865671641791045
PM7_Chemical_Potential_ev	-5.105
PM7_Electronigativity_ev	5.105
PM7_Back_Donation_Energy_ev	-1.34
PM7_Electrophilicity_ev	2.431065764925373
OPENEYE_Name	2,5-dihydropyran-6-one
SMILES	C1=CCOC(=O)C1
Canonical_SMILES	O=C1CC=CCO1
InChI	1/C5H6O2/c6-5-3-1-2-4-7-5/h1-2H,3-4H2
InChI_3D	1S/C5H6O2/c6-5-3-1-2-4-7-5/h1-2H,3-4H2
AuxInfo	1/0/N:1,2,4,5,3,6,7/rA:13nCCCCCOOHHHHHH/rB:d1;;s1s3;s2;d3;s3s5;s1;s2;s4;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;1.3001,.2469,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;
Duplicates	ChEBI182770_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182770_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182770_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182770_t0.sdf