CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185906 (100491)

Formula C₅H₇NOS

MW 129.18

InChIKey KNHWRHAKUZHDQP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 2

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 1.51

logP 1.4601

PSA 50.36

MR 33.572

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.77642

PM7_Total_Energy_ev -1366.05307

PM7_Electronic_Energy_ev -5838.48477

PM7_Dipole_Debye 1.74396

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev -0.763

PM7_COSMO_Area_square_ang 157.19

PM7_COSMO_Volue_cubic_ang 149.72

PM7_Electron_Affinity_ev 0.763

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 8.322

PM7_Global_Hardness_ev 4.161

PM7_Global_Softness_ev 0.2403268445085316

PM7_Chemical_Potential_ev -4.924

PM7_Electronigativity_ev 4.924

PM7_Back_Donation_Energy_ev -1.04025

PM7_Electrophilicity_ev 2.9134554193703437

OPENEYE_Name 5-methoxy-2-methyl-thiazole

SMILES c1c(sc(n1)C)OC

Canonical_SMILES COc1cnc(s1)C

InChI 1/C5H7NOS/c1-4-6-3-5(7-2)8-4/h3H,1-2H3

InChI_3D 1S/C5H7NOS/c1-4-6-3-5(7-2)8-4/h3H,1-2H3

AuxInfo 1/0/N:4,5,1,3,2,6,7,8/rA:15nCCCCCNOSHHHHHHH/rB:d1;;s3;;s1d3;s2s5;s2s3;s1;s4;s4;s4;s5;s5;s5;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;-2.0006,.5911,0;1.0014,0,0;-1.2577,1.2606,0;.5007,1.5426,0;-.2944,-.4041,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-1.6659,.2197,0;-2.3353,.9626,0;-2.372,.2564,0;

Duplicates ChEBI185906

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185906.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185906.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185906.sdf

Formula	C₅H₇NOS
MW	129.18
InChIKey	KNHWRHAKUZHDQP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	2
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	1.51
logP	1.4601
PSA	50.36
MR	33.572
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.77642
PM7_Total_Energy_ev	-1366.05307
PM7_Electronic_Energy_ev	-5838.48477
PM7_Dipole_Debye	1.74396
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	-0.763
PM7_COSMO_Area_square_ang	157.19
PM7_COSMO_Volue_cubic_ang	149.72
PM7_Electron_Affinity_ev	0.763
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	8.322
PM7_Global_Hardness_ev	4.161
PM7_Global_Softness_ev	0.2403268445085316
PM7_Chemical_Potential_ev	-4.924
PM7_Electronigativity_ev	4.924
PM7_Back_Donation_Energy_ev	-1.04025
PM7_Electrophilicity_ev	2.9134554193703437
OPENEYE_Name	5-methoxy-2-methyl-thiazole
SMILES	c1c(sc(n1)C)OC
Canonical_SMILES	COc1cnc(s1)C
InChI	1/C5H7NOS/c1-4-6-3-5(7-2)8-4/h3H,1-2H3
InChI_3D	1S/C5H7NOS/c1-4-6-3-5(7-2)8-4/h3H,1-2H3
AuxInfo	1/0/N:4,5,1,3,2,6,7,8/rA:15nCCCCCNOSHHHHHHH/rB:d1;;s3;;s1d3;s2s5;s2s3;s1;s4;s4;s4;s5;s5;s5;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;-2.0006,.5911,0;1.0014,0,0;-1.2577,1.2606,0;.5007,1.5426,0;-.2944,-.4041,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-1.6659,.2197,0;-2.3353,.9626,0;-2.372,.2564,0;
Duplicates	ChEBI185906
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185906.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185906.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185906.sdf