CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109209_p0_t1 (9882)

Formula C₈H₁₃N₂OS

MW 185.26

InChIKey WUINUICOEAZPLK-FFXMBYKMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 1.4464

PSA 77.71

MR 54.6991

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.23596

PM7_Total_Energy_ev -1995.6604

PM7_Electronic_Energy_ev -11346.55062

PM7_Dipole_Debye 17.50416

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.287

PM7_LUMO_Energy_ev -4.118

PM7_COSMO_Area_square_ang 206.37

PM7_COSMO_Volue_cubic_ang 218.76

PM7_Electron_Affinity_ev 4.118

PM7_Ionization_Energy_ev 11.287

PM7_Energy_Gap_ev 7.169

PM7_Global_Hardness_ev 3.5845

PM7_Global_Softness_ev 0.2789789370902497

PM7_Chemical_Potential_ev -7.7025

PM7_Electronigativity_ev 7.7025

PM7_Back_Donation_Energy_ev -0.896125

PM7_Electrophilicity_ev 8.275701806388618

OPENEYE_Name 5-piperidin-1-ium-4-ylisothiazol-3-one

SMILES c1c(s[nH]c1=O)C2CC[NH2+]CC2

Canonical_SMILES O=c1[nH]sc(c1)C1CC[NH2+]CC1

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)/p+1/fC8H13N2OS/h9-10H/q+1

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)/p+1

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:25nCCCCCCCCNN+OSHHHHHHHHHHHHH/rB:d1;s1;;;s4;s5;s2s4s5;s3;s6s7;d3;s2s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;/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;2.9809,-2.3242,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates CHEMBL109209_p0_t1;CHEMBL109209_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109209_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109209_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109209_p0_t1.sdf

Formula	C₈H₁₃N₂OS
MW	185.26
InChIKey	WUINUICOEAZPLK-FFXMBYKMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	1.4464
PSA	77.71
MR	54.6991
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.23596
PM7_Total_Energy_ev	-1995.6604
PM7_Electronic_Energy_ev	-11346.55062
PM7_Dipole_Debye	17.50416
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.287
PM7_LUMO_Energy_ev	-4.118
PM7_COSMO_Area_square_ang	206.37
PM7_COSMO_Volue_cubic_ang	218.76
PM7_Electron_Affinity_ev	4.118
PM7_Ionization_Energy_ev	11.287
PM7_Energy_Gap_ev	7.169
PM7_Global_Hardness_ev	3.5845
PM7_Global_Softness_ev	0.2789789370902497
PM7_Chemical_Potential_ev	-7.7025
PM7_Electronigativity_ev	7.7025
PM7_Back_Donation_Energy_ev	-0.896125
PM7_Electrophilicity_ev	8.275701806388618
OPENEYE_Name	5-piperidin-1-ium-4-ylisothiazol-3-one
SMILES	c1c(s[nH]c1=O)C2CC[NH2+]CC2
Canonical_SMILES	O=c1[nH]sc(c1)C1CC[NH2+]CC1
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)/p+1/fC8H13N2OS/h9-10H/q+1
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)/p+1
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:25nCCCCCCCCNN+OSHHHHHHHHHHHHH/rB:d1;s1;;;s4;s5;s2s4s5;s3;s6s7;d3;s2s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;/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;2.9809,-2.3242,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	CHEMBL109209_p0_t1;CHEMBL109209_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109209_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109209_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109209_p0_t1.sdf