CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36433_t1 (11832)

Formula C₅H₆O₂

MW 98.1

InChIKey FNEJQOIAGPBETK-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 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 1.2936

PSA 33.37

MR 25.697

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.59789

PM7_Total_Energy_ev -1284.71052

PM7_Electronic_Energy_ev -5001.73951

PM7_Dipole_Debye 2.12969

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev 0.602

PM7_COSMO_Area_square_ang 130.16

PM7_COSMO_Volue_cubic_ang 116.11

PM7_Electron_Affinity_ev -0.602

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 9.249

PM7_Global_Hardness_ev 4.6245

PM7_Global_Softness_ev 0.21623959346956428

PM7_Chemical_Potential_ev -4.0225

PM7_Electronigativity_ev 4.0225

PM7_Back_Donation_Energy_ev -1.156125

PM7_Electrophilicity_ev 1.749433046815872

OPENEYE_Name 5-methylfuran-2-ol

SMILES c1c(oc(c1)O)C

Canonical_SMILES Cc1ccc(o1)O

InChI 1/C5H6O2/c1-4-2-3-5(6)7-4/h2-3,6H,1H3

InChI_3D 1S/C5H6O2/c1-4-2-3-5(6)7-4/h2-3,6H,1H3

AuxInfo 1/0/N:5,1,4,2,3,6,7/rA:13nCCCCCOOHHHHHH/rB:d1;;s1d3;s2;s3;s2s3;s1;s4;s5;s5;s5;s6;/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;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.3694,1.7484,0;

Duplicates ChEBI36433_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36433_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36433_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36433_t1.sdf

Formula	C₅H₆O₂
MW	98.1
InChIKey	FNEJQOIAGPBETK-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	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	1.2936
PSA	33.37
MR	25.697
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.59789
PM7_Total_Energy_ev	-1284.71052
PM7_Electronic_Energy_ev	-5001.73951
PM7_Dipole_Debye	2.12969
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	0.602
PM7_COSMO_Area_square_ang	130.16
PM7_COSMO_Volue_cubic_ang	116.11
PM7_Electron_Affinity_ev	-0.602
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	9.249
PM7_Global_Hardness_ev	4.6245
PM7_Global_Softness_ev	0.21623959346956428
PM7_Chemical_Potential_ev	-4.0225
PM7_Electronigativity_ev	4.0225
PM7_Back_Donation_Energy_ev	-1.156125
PM7_Electrophilicity_ev	1.749433046815872
OPENEYE_Name	5-methylfuran-2-ol
SMILES	c1c(oc(c1)O)C
Canonical_SMILES	Cc1ccc(o1)O
InChI	1/C5H6O2/c1-4-2-3-5(6)7-4/h2-3,6H,1H3
InChI_3D	1S/C5H6O2/c1-4-2-3-5(6)7-4/h2-3,6H,1H3
AuxInfo	1/0/N:5,1,4,2,3,6,7/rA:13nCCCCCOOHHHHHH/rB:d1;;s1d3;s2;s3;s2s3;s1;s4;s5;s5;s5;s6;/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;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.3694,1.7484,0;
Duplicates	ChEBI36433_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36433_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36433_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36433_t1.sdf