CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193006 (2535459)

Formula C₈H₇N₃S

MW 177.22

InChIKey WOZDQVLZCXNJPY-JSGPKCTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.3685

PSA 80.04

MR 49.7494

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.96618

PM7_Total_Energy_ev -1811.34509

PM7_Electronic_Energy_ev -9351.1916

PM7_Dipole_Debye 2.10819

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.572

PM7_LUMO_Energy_ev -1.128

PM7_COSMO_Area_square_ang 196.21

PM7_COSMO_Volue_cubic_ang 197.13

PM7_Electron_Affinity_ev 1.128

PM7_Ionization_Energy_ev 8.572

PM7_Energy_Gap_ev 7.444

PM7_Global_Hardness_ev 3.722

PM7_Global_Softness_ev 0.2686727565824825

PM7_Chemical_Potential_ev -4.85

PM7_Electronigativity_ev 4.85

PM7_Back_Donation_Energy_ev -0.9305

PM7_Electrophilicity_ev 3.159927458355723

OPENEYE_Name 5-phenyl-1,2,4-thiadiazol-3-amine

SMILES c1ccc(cc1)c2nc(ns2)N

Canonical_SMILES Nc1nsc(n1)c1ccccc1

InChI 1/C8H7N3S/c9-8-10-7(12-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)/f/h9H2

InChI_3D 1S/C8H7N3S/c9-8-10-7(12-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,9,10,12/E:(2,3)(4,5)/F:m/E:m/rA:19nCCCCCCCCNNNSHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;d7s8;d8;s8;s7s10;s1;s2;s3;s4;s5;s11;s11;/rC:-4.1714,1.8809,0;-3.4305,2.5525,0;-3.966,.9022,0;-2.4744,2.2423,0;-3.0098,.592,0;-2.2592,1.2604,0;-1.308,.9518,0;;-1.0015,0,0;.3118,.9518,0;1.0269,-1.417,0;-.5007,1.5426,0;-4.647,2.0352,0;-3.5354,3.0414,0;-4.3379,.568,0;-2.1039,2.5781,0;-2.9071,.1026,0;1.5242,-1.3654,0;.823,-1.8735,0;

Duplicates CHEMBL5193006

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193006.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193006.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193006.sdf

Formula	C₈H₇N₃S
MW	177.22
InChIKey	WOZDQVLZCXNJPY-JSGPKCTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.3685
PSA	80.04
MR	49.7494
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.96618
PM7_Total_Energy_ev	-1811.34509
PM7_Electronic_Energy_ev	-9351.1916
PM7_Dipole_Debye	2.10819
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.572
PM7_LUMO_Energy_ev	-1.128
PM7_COSMO_Area_square_ang	196.21
PM7_COSMO_Volue_cubic_ang	197.13
PM7_Electron_Affinity_ev	1.128
PM7_Ionization_Energy_ev	8.572
PM7_Energy_Gap_ev	7.444
PM7_Global_Hardness_ev	3.722
PM7_Global_Softness_ev	0.2686727565824825
PM7_Chemical_Potential_ev	-4.85
PM7_Electronigativity_ev	4.85
PM7_Back_Donation_Energy_ev	-0.9305
PM7_Electrophilicity_ev	3.159927458355723
OPENEYE_Name	5-phenyl-1,2,4-thiadiazol-3-amine
SMILES	c1ccc(cc1)c2nc(ns2)N
Canonical_SMILES	Nc1nsc(n1)c1ccccc1
InChI	1/C8H7N3S/c9-8-10-7(12-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)/f/h9H2
InChI_3D	1S/C8H7N3S/c9-8-10-7(12-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,9,10,12/E:(2,3)(4,5)/F:m/E:m/rA:19nCCCCCCCCNNNSHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;d7s8;d8;s8;s7s10;s1;s2;s3;s4;s5;s11;s11;/rC:-4.1714,1.8809,0;-3.4305,2.5525,0;-3.966,.9022,0;-2.4744,2.2423,0;-3.0098,.592,0;-2.2592,1.2604,0;-1.308,.9518,0;;-1.0015,0,0;.3118,.9518,0;1.0269,-1.417,0;-.5007,1.5426,0;-4.647,2.0352,0;-3.5354,3.0414,0;-4.3379,.568,0;-2.1039,2.5781,0;-2.9071,.1026,0;1.5242,-1.3654,0;.823,-1.8735,0;
Duplicates	CHEMBL5193006
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193006.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193006.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193006.sdf