CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36433_t0 (11831)

Formula C₅H₆O₂

MW 98.1

InChIKey QOTQFLOTGBBMEX-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 0.56

logP 0.8371

PSA 26.3

MR 24.846

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.97555

PM7_Total_Energy_ev -1285.33818

PM7_Electronic_Energy_ev -4979.85614

PM7_Dipole_Debye 4.12098

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.003

PM7_LUMO_Energy_ev 0.255

PM7_COSMO_Area_square_ang 130.36

PM7_COSMO_Volue_cubic_ang 117.44

PM7_Electron_Affinity_ev -0.255

PM7_Ionization_Energy_ev 10.003

PM7_Energy_Gap_ev 10.258

PM7_Global_Hardness_ev 5.129

PM7_Global_Softness_ev 0.19496977968414897

PM7_Chemical_Potential_ev -4.874

PM7_Electronigativity_ev 4.874

PM7_Back_Donation_Energy_ev -1.28225

PM7_Electrophilicity_ev 2.315838954961981

OPENEYE_Name 5-methyl-3~{H}-furan-2-one

SMILES C1=C(OC(=O)C1)C

Canonical_SMILES O=C1CC=C(O1)C

InChI 1/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3

InChI_3D 1S/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3

AuxInfo 1/0/N:5,1,4,2,3,6,7/rA:13nCCCCCOOHHHHHH/rB:d1;;s1s3;s2;d3;s2s3;s1;s4;s4;s5;s5;s5;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-1.2577,1.2604,0;2.2648,1.2595,0;.5008,1.5426,0;-.2944,-.4041,0;1.4904,-.1047,0;.9488,-.4972,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;

Duplicates ChEBI36433_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36433_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36433_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36433_t0.sdf

Formula	C₅H₆O₂
MW	98.1
InChIKey	QOTQFLOTGBBMEX-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	0.56
logP	0.8371
PSA	26.3
MR	24.846
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.97555
PM7_Total_Energy_ev	-1285.33818
PM7_Electronic_Energy_ev	-4979.85614
PM7_Dipole_Debye	4.12098
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.003
PM7_LUMO_Energy_ev	0.255
PM7_COSMO_Area_square_ang	130.36
PM7_COSMO_Volue_cubic_ang	117.44
PM7_Electron_Affinity_ev	-0.255
PM7_Ionization_Energy_ev	10.003
PM7_Energy_Gap_ev	10.258
PM7_Global_Hardness_ev	5.129
PM7_Global_Softness_ev	0.19496977968414897
PM7_Chemical_Potential_ev	-4.874
PM7_Electronigativity_ev	4.874
PM7_Back_Donation_Energy_ev	-1.28225
PM7_Electrophilicity_ev	2.315838954961981
OPENEYE_Name	5-methyl-3~{H}-furan-2-one
SMILES	C1=C(OC(=O)C1)C
Canonical_SMILES	O=C1CC=C(O1)C
InChI	1/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3
InChI_3D	1S/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3
AuxInfo	1/0/N:5,1,4,2,3,6,7/rA:13nCCCCCOOHHHHHH/rB:d1;;s1s3;s2;d3;s2s3;s1;s4;s4;s5;s5;s5;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-1.2577,1.2604,0;2.2648,1.2595,0;.5008,1.5426,0;-.2944,-.4041,0;1.4904,-.1047,0;.9488,-.4972,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;
Duplicates	ChEBI36433_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36433_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36433_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36433_t0.sdf