CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195140_p0 (108335)

Formula C₈H₈N₂S₂

MW 196.28

InChIKey VZBJIPJKJKKWPH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 3.0306

PSA 95.39

MR 53.1004

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.13985

PM7_Total_Energy_ev -1815.58177

PM7_Electronic_Energy_ev -9606.50777

PM7_Dipole_Debye 3.51581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -1.336

PM7_COSMO_Area_square_ang 211.09

PM7_COSMO_Volue_cubic_ang 217.61

PM7_Electron_Affinity_ev 1.336

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 7.706

PM7_Global_Hardness_ev 3.853

PM7_Global_Softness_ev 0.2595380223202699

PM7_Chemical_Potential_ev -5.189

PM7_Electronigativity_ev 5.189

PM7_Back_Donation_Energy_ev -0.96325

PM7_Electrophilicity_ev 3.49412418894368

OPENEYE_Name [2-(2-thienyl)thiazol-4-yl]methanamine

SMILES c1cc(sc1)c2nc(cs2)CN

Canonical_SMILES NCc1csc(n1)c1cccs1

InChI 1/C8H8N2S2/c9-4-6-5-12-8(10-6)7-2-1-3-11-7/h1-3,5H,4,9H2

InChI_3D 1S/C8H8N2S2/c9-4-6-5-12-8(10-6)7-2-1-3-11-7/h1-3,5H,4,9H2

AuxInfo 1/0/N:1,2,3,8,4,6,5,7,10,9,11,12/rA:20nCCCCCCCCNNSSHHHHHHHH/rB:s1;d1;;d2;d4;s5;s6;s6d7;s8;s3s5;s4s7;s1;s2;s3;s4;s8;s8;s10;s10;/rC:3.5778,2.2116,0;2.5763,2.2115,0;3.8844,1.2598,0;-.3065,.9519,0;2.2646,1.2597,0;;1.3131,.9519,0;-.5889,-.8082,0;1.0014,0,0;-1.1777,-1.6165,0;3.0771,.6689,0;.5007,1.5426,0;3.8722,2.6157,0;2.2829,2.6163,0;4.36,1.1055,0;-.7821,1.1062,0;-.1847,-1.1027,0;-.993,-.5138,0;-.975,-2.0735,0;-1.6749,-1.5635,0;

Duplicates ChEBI195140_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195140_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195140_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195140_p0.sdf

Formula	C₈H₈N₂S₂
MW	196.28
InChIKey	VZBJIPJKJKKWPH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	3.0306
PSA	95.39
MR	53.1004
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.13985
PM7_Total_Energy_ev	-1815.58177
PM7_Electronic_Energy_ev	-9606.50777
PM7_Dipole_Debye	3.51581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-1.336
PM7_COSMO_Area_square_ang	211.09
PM7_COSMO_Volue_cubic_ang	217.61
PM7_Electron_Affinity_ev	1.336
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	7.706
PM7_Global_Hardness_ev	3.853
PM7_Global_Softness_ev	0.2595380223202699
PM7_Chemical_Potential_ev	-5.189
PM7_Electronigativity_ev	5.189
PM7_Back_Donation_Energy_ev	-0.96325
PM7_Electrophilicity_ev	3.49412418894368
OPENEYE_Name	[2-(2-thienyl)thiazol-4-yl]methanamine
SMILES	c1cc(sc1)c2nc(cs2)CN
Canonical_SMILES	NCc1csc(n1)c1cccs1
InChI	1/C8H8N2S2/c9-4-6-5-12-8(10-6)7-2-1-3-11-7/h1-3,5H,4,9H2
InChI_3D	1S/C8H8N2S2/c9-4-6-5-12-8(10-6)7-2-1-3-11-7/h1-3,5H,4,9H2
AuxInfo	1/0/N:1,2,3,8,4,6,5,7,10,9,11,12/rA:20nCCCCCCCCNNSSHHHHHHHH/rB:s1;d1;;d2;d4;s5;s6;s6d7;s8;s3s5;s4s7;s1;s2;s3;s4;s8;s8;s10;s10;/rC:3.5778,2.2116,0;2.5763,2.2115,0;3.8844,1.2598,0;-.3065,.9519,0;2.2646,1.2597,0;;1.3131,.9519,0;-.5889,-.8082,0;1.0014,0,0;-1.1777,-1.6165,0;3.0771,.6689,0;.5007,1.5426,0;3.8722,2.6157,0;2.2829,2.6163,0;4.36,1.1055,0;-.7821,1.1062,0;-.1847,-1.1027,0;-.993,-.5138,0;-.975,-2.0735,0;-1.6749,-1.5635,0;
Duplicates	ChEBI195140_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195140_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195140_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195140_p0.sdf