CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178340_t0 (94471)

Formula C₆H₆O₃

MW 126.11

InChIKey NNCHGLIOTHYDFR-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 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.89

logP 0.5413

PSA 46.53

MR 30.7508

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.33447

PM7_Total_Energy_ev -1703.01203

PM7_Electronic_Energy_ev -7230.69817

PM7_Dipole_Debye 3.34518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.924

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 146.54

PM7_COSMO_Volue_cubic_ang 140.36

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 9.924

PM7_Energy_Gap_ev 9.317

PM7_Global_Hardness_ev 4.6585

PM7_Global_Softness_ev 0.2146613716861651

PM7_Chemical_Potential_ev -5.2655

PM7_Electronigativity_ev 5.2655

PM7_Back_Donation_Energy_ev -1.164625

PM7_Electrophilicity_ev 2.975795883868198

OPENEYE_Name (3~{Z})-3-(hydroxymethylene)pyran-4-one

SMILES C1=COCC(=CO)C1=O

Canonical_SMILES O/C=C1/COC=CC1=O

InChI 1/C6H6O3/c7-3-5-4-9-2-1-6(5)8/h1-3,7H,4H2

InChI_3D 1S/C6H6O3/c7-3-5-4-9-2-1-6(5)8/h1-3,7H,4H2/b5-3-

AuxInfo 1/0/N:1,2,5,6,4,3,9,7,8/rA:15nCCCCCCOOOHHHHHH/rB:d1;s1;s3;w4;s4;d3;s2s6;s5;s1;s2;s5;s6;s6;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;1.7328,-.0038,0;.8675,1.5027,0;0,-1,0;0,2.0104,0;2.5995,.495,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.7321,-.5038,0;1.0404,1.9719,0;1.3597,1.4149,0;3.0322,.2444,0;

Duplicates ChEBI178340_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178340_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178340_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178340_t0.sdf

Formula	C₆H₆O₃
MW	126.11
InChIKey	NNCHGLIOTHYDFR-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	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.89
logP	0.5413
PSA	46.53
MR	30.7508
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.33447
PM7_Total_Energy_ev	-1703.01203
PM7_Electronic_Energy_ev	-7230.69817
PM7_Dipole_Debye	3.34518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.924
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	146.54
PM7_COSMO_Volue_cubic_ang	140.36
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	9.924
PM7_Energy_Gap_ev	9.317
PM7_Global_Hardness_ev	4.6585
PM7_Global_Softness_ev	0.2146613716861651
PM7_Chemical_Potential_ev	-5.2655
PM7_Electronigativity_ev	5.2655
PM7_Back_Donation_Energy_ev	-1.164625
PM7_Electrophilicity_ev	2.975795883868198
OPENEYE_Name	(3~{Z})-3-(hydroxymethylene)pyran-4-one
SMILES	C1=COCC(=CO)C1=O
Canonical_SMILES	O/C=C1/COC=CC1=O
InChI	1/C6H6O3/c7-3-5-4-9-2-1-6(5)8/h1-3,7H,4H2
InChI_3D	1S/C6H6O3/c7-3-5-4-9-2-1-6(5)8/h1-3,7H,4H2/b5-3-
AuxInfo	1/0/N:1,2,5,6,4,3,9,7,8/rA:15nCCCCCCOOOHHHHHH/rB:d1;s1;s3;w4;s4;d3;s2s6;s5;s1;s2;s5;s6;s6;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;1.7328,-.0038,0;.8675,1.5027,0;0,-1,0;0,2.0104,0;2.5995,.495,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.7321,-.5038,0;1.0404,1.9719,0;1.3597,1.4149,0;3.0322,.2444,0;
Duplicates	ChEBI178340_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178340_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178340_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178340_t0.sdf