CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178340_t1 (94472)

Formula C₆H₆O₃

MW 126.11

InChIKey HTUXMTODMYMYQP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.89

logP -0.0855

PSA 43.37

MR 29.853

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.95794

PM7_Total_Energy_ev -1702.87989

PM7_Electronic_Energy_ev -7226.02193

PM7_Dipole_Debye 3.01042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.358

PM7_LUMO_Energy_ev -0.626

PM7_COSMO_Area_square_ang 147.16

PM7_COSMO_Volue_cubic_ang 143.16

PM7_Electron_Affinity_ev 0.626

PM7_Ionization_Energy_ev 10.358

PM7_Energy_Gap_ev 9.732

PM7_Global_Hardness_ev 4.866

PM7_Global_Softness_ev 0.20550760378133992

PM7_Chemical_Potential_ev -5.492

PM7_Electronigativity_ev 5.492

PM7_Back_Donation_Energy_ev -1.2165

PM7_Electrophilicity_ev 3.099266748869708

OPENEYE_Name (3~{R})-4-oxo-2,3-dihydropyran-3-carbaldehyde

SMILES C1=COCC(C1=O)C=O

Canonical_SMILES C1OC=CC(=O)[C@H]1C=O

InChI 1/C6H6O3/c7-3-5-4-9-2-1-6(5)8/h1-3,5H,4H2

InChI_3D 1S/C6H6O3/c7-3-5-4-9-2-1-6(5)8/h1-3,5H,4H2/t5-/m0/s1

AuxInfo 1/0/N:1,2,5,6,4,3,9,7,8/rA:15cCCCCCCOOOHHHHHH/rB:d1;s1;s3;s4;s4;d3;s2s6;d5;s1;s2;s4;s5;s6;s6;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;2.5912,.7997,0;.8675,1.5027,0;0,-1,0;0,2.0104,0;3.2333,.0331,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.0376,.0273,0;2.7627,1.2694,0;1.0404,1.9719,0;1.3597,1.4149,0;

Duplicates ChEBI178340_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178340_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178340_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178340_t1.sdf

Formula	C₆H₆O₃
MW	126.11
InChIKey	HTUXMTODMYMYQP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.89
logP	-0.0855
PSA	43.37
MR	29.853
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.95794
PM7_Total_Energy_ev	-1702.87989
PM7_Electronic_Energy_ev	-7226.02193
PM7_Dipole_Debye	3.01042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.358
PM7_LUMO_Energy_ev	-0.626
PM7_COSMO_Area_square_ang	147.16
PM7_COSMO_Volue_cubic_ang	143.16
PM7_Electron_Affinity_ev	0.626
PM7_Ionization_Energy_ev	10.358
PM7_Energy_Gap_ev	9.732
PM7_Global_Hardness_ev	4.866
PM7_Global_Softness_ev	0.20550760378133992
PM7_Chemical_Potential_ev	-5.492
PM7_Electronigativity_ev	5.492
PM7_Back_Donation_Energy_ev	-1.2165
PM7_Electrophilicity_ev	3.099266748869708
OPENEYE_Name	(3~{R})-4-oxo-2,3-dihydropyran-3-carbaldehyde
SMILES	C1=COCC(C1=O)C=O
Canonical_SMILES	C1OC=CC(=O)[C@H]1C=O
InChI	1/C6H6O3/c7-3-5-4-9-2-1-6(5)8/h1-3,5H,4H2
InChI_3D	1S/C6H6O3/c7-3-5-4-9-2-1-6(5)8/h1-3,5H,4H2/t5-/m0/s1
AuxInfo	1/0/N:1,2,5,6,4,3,9,7,8/rA:15cCCCCCCOOOHHHHHH/rB:d1;s1;s3;s4;s4;d3;s2s6;d5;s1;s2;s4;s5;s6;s6;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;2.5912,.7997,0;.8675,1.5027,0;0,-1,0;0,2.0104,0;3.2333,.0331,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.0376,.0273,0;2.7627,1.2694,0;1.0404,1.9719,0;1.3597,1.4149,0;
Duplicates	ChEBI178340_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178340_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178340_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178340_t1.sdf