CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194604 (107777)

Formula C₉H₈N₂OS

MW 192.24

InChIKey QGSJYYIRAFRPIT-GIMVELNWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 2.6791

PSA 87.38

MR 53.9774

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.02963

PM7_Total_Energy_ev -2057.24349

PM7_Electronic_Energy_ev -10832.4915

PM7_Dipole_Debye 2.37082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.421

PM7_LUMO_Energy_ev -0.647

PM7_COSMO_Area_square_ang 210.49

PM7_COSMO_Volue_cubic_ang 213.99

PM7_Electron_Affinity_ev 0.647

PM7_Ionization_Energy_ev 8.421

PM7_Energy_Gap_ev 7.774

PM7_Global_Hardness_ev 3.887

PM7_Global_Softness_ev 0.2572678157962439

PM7_Chemical_Potential_ev -4.534

PM7_Electronigativity_ev 4.534

PM7_Back_Donation_Energy_ev -0.97175

PM7_Electrophilicity_ev 2.644347311551325

OPENEYE_Name 4-(2-aminothiazol-4-yl)phenol

SMILES c1cc(ccc1c2csc(n2)N)O

Canonical_SMILES Oc1ccc(cc1)c1csc(n1)N

InChI 1/C9H8N2OS/c10-9-11-8(5-13-9)6-1-3-7(12)4-2-6/h1-5,12H,(H2,10,11)/f/h10H2

InChI_3D 1S/C9H8N2OS/c10-9-11-8(5-13-9)6-1-3-7(12)4-2-6/h1-5,12H,(H2,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,11,10,12,13/E:(1,2)(3,4)/F:m/E:m/rA:21nCCCCCCCCCNNOSHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s8d9;s9;s7;s5s9;s1;s2;s3;s4;s5;s11;s11;s12;/rC:-.1807,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-.3065,.9519,0;-.5889,-.8082,0;-1.7727,-2.4331,0;;1.3131,.9519,0;1.0014,0,0;2.2646,1.2597,0;-2.3616,-3.2414,0;.5007,1.5426,0;.3166,-1.7734,0;-1.7851,-.2422,0;-.5685,-2.99,0;-2.6719,-1.4575,0;-.7821,1.1062,0;2.3692,1.7486,0;2.6357,.9246,0;-2.1588,-3.6984,0;

Duplicates ChEBI194604

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194604.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194604.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194604.sdf

Formula	C₉H₈N₂OS
MW	192.24
InChIKey	QGSJYYIRAFRPIT-GIMVELNWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	2.6791
PSA	87.38
MR	53.9774
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.02963
PM7_Total_Energy_ev	-2057.24349
PM7_Electronic_Energy_ev	-10832.4915
PM7_Dipole_Debye	2.37082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.421
PM7_LUMO_Energy_ev	-0.647
PM7_COSMO_Area_square_ang	210.49
PM7_COSMO_Volue_cubic_ang	213.99
PM7_Electron_Affinity_ev	0.647
PM7_Ionization_Energy_ev	8.421
PM7_Energy_Gap_ev	7.774
PM7_Global_Hardness_ev	3.887
PM7_Global_Softness_ev	0.2572678157962439
PM7_Chemical_Potential_ev	-4.534
PM7_Electronigativity_ev	4.534
PM7_Back_Donation_Energy_ev	-0.97175
PM7_Electrophilicity_ev	2.644347311551325
OPENEYE_Name	4-(2-aminothiazol-4-yl)phenol
SMILES	c1cc(ccc1c2csc(n2)N)O
Canonical_SMILES	Oc1ccc(cc1)c1csc(n1)N
InChI	1/C9H8N2OS/c10-9-11-8(5-13-9)6-1-3-7(12)4-2-6/h1-5,12H,(H2,10,11)/f/h10H2
InChI_3D	1S/C9H8N2OS/c10-9-11-8(5-13-9)6-1-3-7(12)4-2-6/h1-5,12H,(H2,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,11,10,12,13/E:(1,2)(3,4)/F:m/E:m/rA:21nCCCCCCCCCNNOSHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s8d9;s9;s7;s5s9;s1;s2;s3;s4;s5;s11;s11;s12;/rC:-.1807,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-.3065,.9519,0;-.5889,-.8082,0;-1.7727,-2.4331,0;;1.3131,.9519,0;1.0014,0,0;2.2646,1.2597,0;-2.3616,-3.2414,0;.5007,1.5426,0;.3166,-1.7734,0;-1.7851,-.2422,0;-.5685,-2.99,0;-2.6719,-1.4575,0;-.7821,1.1062,0;2.3692,1.7486,0;2.6357,.9246,0;-2.1588,-3.6984,0;
Duplicates	ChEBI194604
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194604.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194604.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194604.sdf