CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190639 (104571)

Formula C₁₆H₁₃NS

MW 251.35

InChIKey RGQZKXSQOVPMHZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

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 4.94

logP 4.7855

PSA 41.13

MR 77.952

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.84892

PM7_Total_Energy_ev -2502.84215

PM7_Electronic_Energy_ev -16240.23723

PM7_Dipole_Debye 0.70767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev -1.045

PM7_COSMO_Area_square_ang 283.75

PM7_COSMO_Volue_cubic_ang 304.4

PM7_Electron_Affinity_ev 1.045

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 7.633

PM7_Global_Hardness_ev 3.8165

PM7_Global_Softness_ev 0.26202017555351764

PM7_Chemical_Potential_ev -4.8615

PM7_Electronigativity_ev 4.8615

PM7_Back_Donation_Energy_ev -0.954125

PM7_Electrophilicity_ev 3.096316291104415

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

SMILES c1ccc(cc1)c2nc(cs2)c3ccc(cc3)C

Canonical_SMILES Cc1ccc(cc1)c1csc(n1)c1ccccc1

InChI 1/C16H13NS/c1-12-7-9-13(10-8-12)15-11-18-16(17-15)14-5-3-2-4-6-14/h2-11H,1H3

InChI_3D 1S/C16H13NS/c1-12-7-9-13(10-8-12)15-11-18-16(17-15)14-5-3-2-4-6-14/h2-11H,1H3

AuxInfo 1/0/N:16,1,2,3,4,5,8,9,6,7,10,13,11,12,14,15,17,18/E:(3,4)(5,6)(7,8)(9,10)/rA:31nCCCCCCCCCCCCCCCCNSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s6d7;d4s5;s8d9;d10s11;s12;s13;s14d15;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;/rC:4.1774,1.8784,0;3.971,.8999,0;3.4371,2.5507,0;3.0146,.5905,0;2.4806,2.2413,0;-.1807,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-.3065,.9519,0;-.5889,-.8082,0;2.2646,1.2597,0;-1.7727,-2.4331,0;;1.3131,.9519,0;-2.3616,-3.2414,0;1.0014,0,0;.5007,1.5426,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;.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;

Duplicates ChEBI190639

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190639.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190639.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190639.sdf

Formula	C₁₆H₁₃NS
MW	251.35
InChIKey	RGQZKXSQOVPMHZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
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	4.94
logP	4.7855
PSA	41.13
MR	77.952
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.84892
PM7_Total_Energy_ev	-2502.84215
PM7_Electronic_Energy_ev	-16240.23723
PM7_Dipole_Debye	0.70767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	-1.045
PM7_COSMO_Area_square_ang	283.75
PM7_COSMO_Volue_cubic_ang	304.4
PM7_Electron_Affinity_ev	1.045
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	7.633
PM7_Global_Hardness_ev	3.8165
PM7_Global_Softness_ev	0.26202017555351764
PM7_Chemical_Potential_ev	-4.8615
PM7_Electronigativity_ev	4.8615
PM7_Back_Donation_Energy_ev	-0.954125
PM7_Electrophilicity_ev	3.096316291104415
OPENEYE_Name	2-phenyl-4-(p-tolyl)thiazole
SMILES	c1ccc(cc1)c2nc(cs2)c3ccc(cc3)C
Canonical_SMILES	Cc1ccc(cc1)c1csc(n1)c1ccccc1
InChI	1/C16H13NS/c1-12-7-9-13(10-8-12)15-11-18-16(17-15)14-5-3-2-4-6-14/h2-11H,1H3
InChI_3D	1S/C16H13NS/c1-12-7-9-13(10-8-12)15-11-18-16(17-15)14-5-3-2-4-6-14/h2-11H,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,8,9,6,7,10,13,11,12,14,15,17,18/E:(3,4)(5,6)(7,8)(9,10)/rA:31nCCCCCCCCCCCCCCCCNSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s6d7;d4s5;s8d9;d10s11;s12;s13;s14d15;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;/rC:4.1774,1.8784,0;3.971,.8999,0;3.4371,2.5507,0;3.0146,.5905,0;2.4806,2.2413,0;-.1807,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-.3065,.9519,0;-.5889,-.8082,0;2.2646,1.2597,0;-1.7727,-2.4331,0;;1.3131,.9519,0;-2.3616,-3.2414,0;1.0014,0,0;.5007,1.5426,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;.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;
Duplicates	ChEBI190639
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190639.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190639.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190639.sdf