CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195121 (108315)

Formula C₇H₅NOS

MW 151.18

InChIKey VGBKCFRTMPSJLX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 0

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 1.42

logP 2.4031

PSA 54.27

MR 39.816

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.91303

PM7_Total_Energy_ev -1583.98407

PM7_Electronic_Energy_ev -7206.07477

PM7_Dipole_Debye 2.66106

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.086

PM7_LUMO_Energy_ev -1.112

PM7_COSMO_Area_square_ang 169.42

PM7_COSMO_Volue_cubic_ang 167.68

PM7_Electron_Affinity_ev 1.112

PM7_Ionization_Energy_ev 9.086

PM7_Energy_Gap_ev 7.974

PM7_Global_Hardness_ev 3.987

PM7_Global_Softness_ev 0.2508151492350138

PM7_Chemical_Potential_ev -5.099

PM7_Electronigativity_ev 5.099

PM7_Back_Donation_Energy_ev -0.99675

PM7_Electrophilicity_ev 3.2605719839478304

OPENEYE_Name 5-(2-thienyl)oxazole

SMILES c1cc(sc1)c2cnco2

Canonical_SMILES c1csc(c1)c1cnco1

InChI 1/C7H5NOS/c1-2-7(10-3-1)6-4-8-5-9-6/h1-5H

InChI_3D 1S/C7H5NOS/c1-2-7(10-3-1)6-4-8-5-9-6/h1-5H

AuxInfo 1/0/N:1,2,4,3,5,6,7,8,9,10/rA:15nCCCCCCCNOSHHHHH/rB:s1;;d1;;d3;d2s6;s3d5;s5s6;s4s7;s1;s2;s3;s4;s5;/rC:-2.8796,1.2596,0;-2.0683,.6723,0;;-2.5698,2.2103,0;1.3131,.9519,0;-.3065,.9519,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;-1.5694,2.2155,0;-3.3551,1.1048,0;-2.068,.1723,0;-.2944,-.4041,0;-2.8646,2.6142,0;1.7888,1.1058,0;

Duplicates ChEBI195121

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195121.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195121.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195121.sdf

Formula	C₇H₅NOS
MW	151.18
InChIKey	VGBKCFRTMPSJLX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	0
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	1.42
logP	2.4031
PSA	54.27
MR	39.816
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.91303
PM7_Total_Energy_ev	-1583.98407
PM7_Electronic_Energy_ev	-7206.07477
PM7_Dipole_Debye	2.66106
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.086
PM7_LUMO_Energy_ev	-1.112
PM7_COSMO_Area_square_ang	169.42
PM7_COSMO_Volue_cubic_ang	167.68
PM7_Electron_Affinity_ev	1.112
PM7_Ionization_Energy_ev	9.086
PM7_Energy_Gap_ev	7.974
PM7_Global_Hardness_ev	3.987
PM7_Global_Softness_ev	0.2508151492350138
PM7_Chemical_Potential_ev	-5.099
PM7_Electronigativity_ev	5.099
PM7_Back_Donation_Energy_ev	-0.99675
PM7_Electrophilicity_ev	3.2605719839478304
OPENEYE_Name	5-(2-thienyl)oxazole
SMILES	c1cc(sc1)c2cnco2
Canonical_SMILES	c1csc(c1)c1cnco1
InChI	1/C7H5NOS/c1-2-7(10-3-1)6-4-8-5-9-6/h1-5H
InChI_3D	1S/C7H5NOS/c1-2-7(10-3-1)6-4-8-5-9-6/h1-5H
AuxInfo	1/0/N:1,2,4,3,5,6,7,8,9,10/rA:15nCCCCCCCNOSHHHHH/rB:s1;;d1;;d3;d2s6;s3d5;s5s6;s4s7;s1;s2;s3;s4;s5;/rC:-2.8796,1.2596,0;-2.0683,.6723,0;;-2.5698,2.2103,0;1.3131,.9519,0;-.3065,.9519,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;-1.5694,2.2155,0;-3.3551,1.1048,0;-2.068,.1723,0;-.2944,-.4041,0;-2.8646,2.6142,0;1.7888,1.1058,0;
Duplicates	ChEBI195121
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195121.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195121.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195121.sdf