CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194902 (108090)

Formula C₉H₈N₂S

MW 176.24

InChIKey ADYVSGWOTNOSMG-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 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 2.5135

PSA 54.02

MR 50.311

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.09522

PM7_Total_Energy_ev -1761.70763

PM7_Electronic_Energy_ev -9259.73998

PM7_Dipole_Debye 2.39857

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.313

PM7_LUMO_Energy_ev -1.244

PM7_COSMO_Area_square_ang 202.16

PM7_COSMO_Volue_cubic_ang 204.12

PM7_Electron_Affinity_ev 1.244

PM7_Ionization_Energy_ev 9.313

PM7_Energy_Gap_ev 8.069

PM7_Global_Hardness_ev 4.0345

PM7_Global_Softness_ev 0.24786218862312553

PM7_Chemical_Potential_ev -5.2785

PM7_Electronigativity_ev 5.2785

PM7_Back_Donation_Energy_ev -1.008625

PM7_Electrophilicity_ev 3.4530378299665387

OPENEYE_Name 3-methyl-5-phenyl-1,2,4-thiadiazole

SMILES c1ccc(cc1)c2nc(ns2)C

Canonical_SMILES Cc1nsc(n1)c1ccccc1

InChI 1/C9H8N2S/c1-7-10-9(12-11-7)8-5-3-2-4-6-8/h2-6H,1H3

InChI_3D 1S/C9H8N2S/c1-7-10-9(12-11-7)8-5-3-2-4-6-8/h2-6H,1H3

AuxInfo 1/0/N:9,1,2,3,4,5,8,6,7,10,11,12/E:(3,4)(5,6)/rA:20nCCCCCCCCCNNSHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;d7s8;d8;s7s11;s1;s2;s3;s4;s5;s9;s9;s9;/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;;1.0269,-1.417,0;-1.0015,0,0;.3118,.9518,0;-.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;1.4318,-1.1236,0;.6221,-1.7104,0;1.3203,-1.8219,0;

Duplicates ChEBI194902

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194902.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194902.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194902.sdf

Formula	C₉H₈N₂S
MW	176.24
InChIKey	ADYVSGWOTNOSMG-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	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	2.5135
PSA	54.02
MR	50.311
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.09522
PM7_Total_Energy_ev	-1761.70763
PM7_Electronic_Energy_ev	-9259.73998
PM7_Dipole_Debye	2.39857
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.313
PM7_LUMO_Energy_ev	-1.244
PM7_COSMO_Area_square_ang	202.16
PM7_COSMO_Volue_cubic_ang	204.12
PM7_Electron_Affinity_ev	1.244
PM7_Ionization_Energy_ev	9.313
PM7_Energy_Gap_ev	8.069
PM7_Global_Hardness_ev	4.0345
PM7_Global_Softness_ev	0.24786218862312553
PM7_Chemical_Potential_ev	-5.2785
PM7_Electronigativity_ev	5.2785
PM7_Back_Donation_Energy_ev	-1.008625
PM7_Electrophilicity_ev	3.4530378299665387
OPENEYE_Name	3-methyl-5-phenyl-1,2,4-thiadiazole
SMILES	c1ccc(cc1)c2nc(ns2)C
Canonical_SMILES	Cc1nsc(n1)c1ccccc1
InChI	1/C9H8N2S/c1-7-10-9(12-11-7)8-5-3-2-4-6-8/h2-6H,1H3
InChI_3D	1S/C9H8N2S/c1-7-10-9(12-11-7)8-5-3-2-4-6-8/h2-6H,1H3
AuxInfo	1/0/N:9,1,2,3,4,5,8,6,7,10,11,12/E:(3,4)(5,6)/rA:20nCCCCCCCCCNNSHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;d7s8;d8;s7s11;s1;s2;s3;s4;s5;s9;s9;s9;/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;;1.0269,-1.417,0;-1.0015,0,0;.3118,.9518,0;-.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;1.4318,-1.1236,0;.6221,-1.7104,0;1.3203,-1.8219,0;
Duplicates	ChEBI194902
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194902.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194902.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194902.sdf