CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109209_p0_t0 (9881)

Formula C₈H₁₂N₂OS

MW 184.26

InChIKey WUINUICOEAZPLK-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 1.6445

PSA 73.39

MR 52.9337

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.28213

PM7_Total_Energy_ev -1988.6487

PM7_Electronic_Energy_ev -11063.31146

PM7_Dipole_Debye 1.01309

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.006

PM7_LUMO_Energy_ev -0.721

PM7_COSMO_Area_square_ang 203.24

PM7_COSMO_Volue_cubic_ang 215.63

PM7_Electron_Affinity_ev 0.721

PM7_Ionization_Energy_ev 9.006

PM7_Energy_Gap_ev 8.285

PM7_Global_Hardness_ev 4.1425

PM7_Global_Softness_ev 0.24140012070006034

PM7_Chemical_Potential_ev -4.8635

PM7_Electronigativity_ev 4.8635

PM7_Back_Donation_Energy_ev -1.035625

PM7_Electrophilicity_ev 2.85499484007242

OPENEYE_Name 5-(4-piperidyl)isothiazol-3-ol

SMILES c1c(snc1O)C2CCNCC2

Canonical_SMILES Oc1nsc(c1)C1CCNCC1

InChI 1/C8H12N2OS/c11-8-5-7(12-10-8)6-1-3-9-4-2-6/h5-6,9H,1-4H2,(H,10,11)/f/h11H

InChI_3D 1S/C8H12N2OS/c11-8-5-7(12-10-8)6-1-3-9-4-2-6/h5-6,9H,1-4H2,(H,10,11)

AuxInfo 1/1/N:4,5,6,7,1,8,2,3,10,9,11,12/E:(1,2)(3,4)/F:m/E:m/rA:24nCCCCCCCCNNOSHHHHHHHHHHHH/rB:d1;s1;;;s4;s5;s2s4s5;d3;s6s7;s3;s2s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s11;/rC:.8778,-2.3109,0;1.1236,-1.3417,0;1.7264,-2.8428,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.4961,-2.2019,0;0,2.0104,0;1.7936,-3.8405,0;2.1214,-1.2698,0;.4137,-2.497,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;0,2.5104,0;2.2424,-4.0609,0;

Duplicates CHEMBL109209_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109209_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109209_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109209_p0_t0.sdf

Formula	C₈H₁₂N₂OS
MW	184.26
InChIKey	WUINUICOEAZPLK-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	1.6445
PSA	73.39
MR	52.9337
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.28213
PM7_Total_Energy_ev	-1988.6487
PM7_Electronic_Energy_ev	-11063.31146
PM7_Dipole_Debye	1.01309
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.006
PM7_LUMO_Energy_ev	-0.721
PM7_COSMO_Area_square_ang	203.24
PM7_COSMO_Volue_cubic_ang	215.63
PM7_Electron_Affinity_ev	0.721
PM7_Ionization_Energy_ev	9.006
PM7_Energy_Gap_ev	8.285
PM7_Global_Hardness_ev	4.1425
PM7_Global_Softness_ev	0.24140012070006034
PM7_Chemical_Potential_ev	-4.8635
PM7_Electronigativity_ev	4.8635
PM7_Back_Donation_Energy_ev	-1.035625
PM7_Electrophilicity_ev	2.85499484007242
OPENEYE_Name	5-(4-piperidyl)isothiazol-3-ol
SMILES	c1c(snc1O)C2CCNCC2
Canonical_SMILES	Oc1nsc(c1)C1CCNCC1
InChI	1/C8H12N2OS/c11-8-5-7(12-10-8)6-1-3-9-4-2-6/h5-6,9H,1-4H2,(H,10,11)/f/h11H
InChI_3D	1S/C8H12N2OS/c11-8-5-7(12-10-8)6-1-3-9-4-2-6/h5-6,9H,1-4H2,(H,10,11)
AuxInfo	1/1/N:4,5,6,7,1,8,2,3,10,9,11,12/E:(1,2)(3,4)/F:m/E:m/rA:24nCCCCCCCCNNOSHHHHHHHHHHHH/rB:d1;s1;;;s4;s5;s2s4s5;d3;s6s7;s3;s2s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s11;/rC:.8778,-2.3109,0;1.1236,-1.3417,0;1.7264,-2.8428,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.4961,-2.2019,0;0,2.0104,0;1.7936,-3.8405,0;2.1214,-1.2698,0;.4137,-2.497,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;0,2.5104,0;2.2424,-4.0609,0;
Duplicates	CHEMBL109209_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109209_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109209_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109209_p0_t0.sdf