CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195140_p7 (108336)

Formula C₈H₉N₂S₂

MW 197.29

InChIKey VZBJIPJKJKKWPH-LXKMXSNRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 1.6135

PSA 97.01

MR 54.3581

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 210.86521

PM7_Total_Energy_ev -1822.71439

PM7_Electronic_Energy_ev -9867.03475

PM7_Dipole_Debye 12.23497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.828

PM7_LUMO_Energy_ev -4.419

PM7_COSMO_Area_square_ang 212.61

PM7_COSMO_Volue_cubic_ang 219.5

PM7_Electron_Affinity_ev 4.419

PM7_Ionization_Energy_ev 11.828

PM7_Energy_Gap_ev 7.409

PM7_Global_Hardness_ev 3.7045

PM7_Global_Softness_ev 0.26994196247806723

PM7_Chemical_Potential_ev -8.1235

PM7_Electronigativity_ev 8.1235

PM7_Back_Donation_Energy_ev -0.926125

PM7_Electrophilicity_ev 8.906904069375084

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

SMILES c1cc(sc1)c2nc(cs2)C[NH3+]

Canonical_SMILES [NH3+]Cc1csc(n1)c1cccs1

InChI 1/C8H8N2S2/c9-4-6-5-12-8(10-6)7-2-1-3-11-7/h1-3,5H,4,9H2/p+1/fC8H9N2S2/h9H/q+1

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

AuxInfo 1/1/N:1,2,3,8,4,6,5,7,10,9,11,12/F:m/rA:21nCCCCCCCCNN+SSHHHHHHHHH/rB:s1;d1;;d2;d4;s5;s6;s6d7;s8;s3s5;s4s7;s1;s2;s3;s4;s8;s8;s10;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;-.7736,-1.9109,0;-1.5818,-1.322,0;-1.4721,-2.0206,0;

Duplicates ChEBI195140_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195140_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195140_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195140_p7.sdf

Formula	C₈H₉N₂S₂
MW	197.29
InChIKey	VZBJIPJKJKKWPH-LXKMXSNRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	1.6135
PSA	97.01
MR	54.3581
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	210.86521
PM7_Total_Energy_ev	-1822.71439
PM7_Electronic_Energy_ev	-9867.03475
PM7_Dipole_Debye	12.23497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.828
PM7_LUMO_Energy_ev	-4.419
PM7_COSMO_Area_square_ang	212.61
PM7_COSMO_Volue_cubic_ang	219.5
PM7_Electron_Affinity_ev	4.419
PM7_Ionization_Energy_ev	11.828
PM7_Energy_Gap_ev	7.409
PM7_Global_Hardness_ev	3.7045
PM7_Global_Softness_ev	0.26994196247806723
PM7_Chemical_Potential_ev	-8.1235
PM7_Electronigativity_ev	8.1235
PM7_Back_Donation_Energy_ev	-0.926125
PM7_Electrophilicity_ev	8.906904069375084
OPENEYE_Name	[2-(2-thienyl)thiazol-4-yl]methylammonium
SMILES	c1cc(sc1)c2nc(cs2)C[NH3+]
Canonical_SMILES	[NH3+]Cc1csc(n1)c1cccs1
InChI	1/C8H8N2S2/c9-4-6-5-12-8(10-6)7-2-1-3-11-7/h1-3,5H,4,9H2/p+1/fC8H9N2S2/h9H/q+1
InChI_3D	1S/C8H8N2S2/c9-4-6-5-12-8(10-6)7-2-1-3-11-7/h1-3,5H,4,9H2/p+1
AuxInfo	1/1/N:1,2,3,8,4,6,5,7,10,9,11,12/F:m/rA:21nCCCCCCCCNN+SSHHHHHHHHH/rB:s1;d1;;d2;d4;s5;s6;s6d7;s8;s3s5;s4s7;s1;s2;s3;s4;s8;s8;s10;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;-.7736,-1.9109,0;-1.5818,-1.322,0;-1.4721,-2.0206,0;
Duplicates	ChEBI195140_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195140_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195140_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195140_p7.sdf