CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108232 (8798)

Formula C₆H₈O

MW 96.13

InChIKey FJSKXQVRKZTKSI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 1.8964

PSA 13.14

MR 28.64

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.46923

PM7_Total_Energy_ev -1139.72374

PM7_Electronic_Energy_ev -4837.39685

PM7_Dipole_Debye 0.90326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.837

PM7_LUMO_Energy_ev 0.715

PM7_COSMO_Area_square_ang 138.95

PM7_COSMO_Volue_cubic_ang 129.91

PM7_Electron_Affinity_ev -0.715

PM7_Ionization_Energy_ev 8.837

PM7_Energy_Gap_ev 9.552

PM7_Global_Hardness_ev 4.776

PM7_Global_Softness_ev 0.20938023450586266

PM7_Chemical_Potential_ev -4.061

PM7_Electronigativity_ev 4.061

PM7_Back_Donation_Energy_ev -1.194

PM7_Electrophilicity_ev 1.7265202051926298

OPENEYE_Name 2,3-dimethylfuran

SMILES c1coc(c1C)C

Canonical_SMILES Cc1occc1C

InChI 1/C6H8O/c1-5-3-4-7-6(5)2/h3-4H,1-2H3

InChI_3D 1S/C6H8O/c1-5-3-4-7-6(5)2/h3-4H,1-2H3

AuxInfo 1/0/N:5,6,1,2,3,4,7/rA:15nCCCCCCOHHHHHHHH/rB:d1;s1;d3;s3;s4;s2s4;s1;s2;s5;s5;s5;s6;s6;s6;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;1.5883,-.8097,0;2.2648,1.2595,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;

Duplicates CHEMBL108232

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108232.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108232.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108232.sdf

Formula	C₆H₈O
MW	96.13
InChIKey	FJSKXQVRKZTKSI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	1.8964
PSA	13.14
MR	28.64
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.46923
PM7_Total_Energy_ev	-1139.72374
PM7_Electronic_Energy_ev	-4837.39685
PM7_Dipole_Debye	0.90326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.837
PM7_LUMO_Energy_ev	0.715
PM7_COSMO_Area_square_ang	138.95
PM7_COSMO_Volue_cubic_ang	129.91
PM7_Electron_Affinity_ev	-0.715
PM7_Ionization_Energy_ev	8.837
PM7_Energy_Gap_ev	9.552
PM7_Global_Hardness_ev	4.776
PM7_Global_Softness_ev	0.20938023450586266
PM7_Chemical_Potential_ev	-4.061
PM7_Electronigativity_ev	4.061
PM7_Back_Donation_Energy_ev	-1.194
PM7_Electrophilicity_ev	1.7265202051926298
OPENEYE_Name	2,3-dimethylfuran
SMILES	c1coc(c1C)C
Canonical_SMILES	Cc1occc1C
InChI	1/C6H8O/c1-5-3-4-7-6(5)2/h3-4H,1-2H3
InChI_3D	1S/C6H8O/c1-5-3-4-7-6(5)2/h3-4H,1-2H3
AuxInfo	1/0/N:5,6,1,2,3,4,7/rA:15nCCCCCCOHHHHHHHH/rB:d1;s1;d3;s3;s4;s2s4;s1;s2;s5;s5;s5;s6;s6;s6;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;1.5883,-.8097,0;2.2648,1.2595,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;
Duplicates	CHEMBL108232
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108232.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108232.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108232.sdf