CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194954 (108142)

Formula C₁₁H₁₁NS

MW 189.27

InChIKey UNKWGSWPXYCNPW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 3.4269

PSA 41.13

MR 57.482

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.9818

PM7_Total_Energy_ev -1862.24471

PM7_Electronic_Energy_ev -10571.01795

PM7_Dipole_Debye 0.87071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.717

PM7_LUMO_Energy_ev -0.741

PM7_COSMO_Area_square_ang 225.01

PM7_COSMO_Volue_cubic_ang 231.26

PM7_Electron_Affinity_ev 0.741

PM7_Ionization_Energy_ev 8.717

PM7_Energy_Gap_ev 7.976

PM7_Global_Hardness_ev 3.988

PM7_Global_Softness_ev 0.25075225677031093

PM7_Chemical_Potential_ev -4.729

PM7_Electronigativity_ev 4.729

PM7_Back_Donation_Energy_ev -0.997

PM7_Electrophilicity_ev 2.8038416499498497

OPENEYE_Name 2-methyl-4-(p-tolyl)thiazole

SMILES c1cc(ccc1c2csc(n2)C)C

Canonical_SMILES Cc1ccc(cc1)c1csc(n1)C

InChI 1/C11H11NS/c1-8-3-5-10(6-4-8)11-7-13-9(2)12-11/h3-7H,1-2H3

InChI_3D 1S/C11H11NS/c1-8-3-5-10(6-4-8)11-7-13-9(2)12-11/h3-7H,1-2H3

AuxInfo 1/0/N:10,11,3,4,1,2,5,7,9,6,8,12,13/E:(3,4)(5,6)/rA:24nCCCCCCCCCCCNSHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s7;s9;s8d9;s5s9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;/rC:-.1807,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-.3065,.9519,0;-.5889,-.8082,0;-1.7727,-2.4331,0;;1.3131,.9519,0;-2.3616,-3.2414,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;.3166,-1.7734,0;-1.7851,-.2422,0;-.5685,-2.99,0;-2.6719,-1.4575,0;-.7821,1.1062,0;-1.9574,-3.5358,0;-2.7657,-2.9469,0;-2.656,-3.6455,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;

Duplicates ChEBI194954

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194954.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194954.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194954.sdf

Formula	C₁₁H₁₁NS
MW	189.27
InChIKey	UNKWGSWPXYCNPW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	3.4269
PSA	41.13
MR	57.482
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.9818
PM7_Total_Energy_ev	-1862.24471
PM7_Electronic_Energy_ev	-10571.01795
PM7_Dipole_Debye	0.87071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.717
PM7_LUMO_Energy_ev	-0.741
PM7_COSMO_Area_square_ang	225.01
PM7_COSMO_Volue_cubic_ang	231.26
PM7_Electron_Affinity_ev	0.741
PM7_Ionization_Energy_ev	8.717
PM7_Energy_Gap_ev	7.976
PM7_Global_Hardness_ev	3.988
PM7_Global_Softness_ev	0.25075225677031093
PM7_Chemical_Potential_ev	-4.729
PM7_Electronigativity_ev	4.729
PM7_Back_Donation_Energy_ev	-0.997
PM7_Electrophilicity_ev	2.8038416499498497
OPENEYE_Name	2-methyl-4-(p-tolyl)thiazole
SMILES	c1cc(ccc1c2csc(n2)C)C
Canonical_SMILES	Cc1ccc(cc1)c1csc(n1)C
InChI	1/C11H11NS/c1-8-3-5-10(6-4-8)11-7-13-9(2)12-11/h3-7H,1-2H3
InChI_3D	1S/C11H11NS/c1-8-3-5-10(6-4-8)11-7-13-9(2)12-11/h3-7H,1-2H3
AuxInfo	1/0/N:10,11,3,4,1,2,5,7,9,6,8,12,13/E:(3,4)(5,6)/rA:24nCCCCCCCCCCCNSHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s7;s9;s8d9;s5s9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;/rC:-.1807,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-.3065,.9519,0;-.5889,-.8082,0;-1.7727,-2.4331,0;;1.3131,.9519,0;-2.3616,-3.2414,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;.3166,-1.7734,0;-1.7851,-.2422,0;-.5685,-2.99,0;-2.6719,-1.4575,0;-.7821,1.1062,0;-1.9574,-3.5358,0;-2.7657,-2.9469,0;-2.656,-3.6455,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;
Duplicates	ChEBI194954
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194954.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194954.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194954.sdf