CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195124 (108318)

Formula C₈H₁₀ClNO₂S

MW 219.69

InChIKey SQZXVWDARSIXTM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 2.7518

PSA 67.43

MR 52.8625

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.81914

PM7_Total_Energy_ev -2338.03744

PM7_Electronic_Energy_ev -12603.41876

PM7_Dipole_Debye 2.26158

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.004

PM7_LUMO_Energy_ev -1.639

PM7_COSMO_Area_square_ang 231.83

PM7_COSMO_Volue_cubic_ang 246.32

PM7_Electron_Affinity_ev 1.639

PM7_Ionization_Energy_ev 10.004

PM7_Energy_Gap_ev 8.365

PM7_Global_Hardness_ev 4.1825

PM7_Global_Softness_ev 0.2390914524805738

PM7_Chemical_Potential_ev -5.8215

PM7_Electronigativity_ev 5.8215

PM7_Back_Donation_Energy_ev -1.045625

PM7_Electrophilicity_ev 4.051388194859534

OPENEYE_Name ~{tert}-butyl 2-chlorothiazole-5-carboxylate

SMILES c1c(sc(n1)Cl)C(=O)OC(C)(C)C

Canonical_SMILES O=C(c1cnc(s1)Cl)OC(C)(C)C

InChI 1/C8H10ClNO2S/c1-8(2,3)12-6(11)5-4-10-7(9)13-5/h4H,1-3H3

InChI_3D 1S/C8H10ClNO2S/c1-8(2,3)12-6(11)5-4-10-7(9)13-5/h4H,1-3H3

AuxInfo 1/0/N:5,6,7,1,2,4,3,8,13,9,10,11,12/E:(1,2,3)/rA:23nCCCCCCCCNOOSClHHHHHHHHHH/rB:d1;;s2;;;;s5s6s7;s1d3;d4;s4s8;s2s3;s3;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;-3.9029,1.2084,0;-3.2604,-.0514,0;-2.6431,1.851,0;-2.9517,.8998,0;1.0014,0,0;-1.466,2.2386,0;-2.0006,.5911,0;.5007,1.5426,0;2.2646,1.2597,0;-.2944,-.4041,0;-4.0572,.7328,0;-3.7486,1.684,0;-4.3785,1.3628,0;-3.736,.1029,0;-2.7848,-.2057,0;-3.4147,-.527,0;-2.1675,1.6966,0;-3.1187,2.0053,0;-2.4888,2.3265,0;

Duplicates ChEBI195124

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195124.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195124.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195124.sdf

Formula	C₈H₁₀ClNO₂S
MW	219.69
InChIKey	SQZXVWDARSIXTM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	2.7518
PSA	67.43
MR	52.8625
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.81914
PM7_Total_Energy_ev	-2338.03744
PM7_Electronic_Energy_ev	-12603.41876
PM7_Dipole_Debye	2.26158
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.004
PM7_LUMO_Energy_ev	-1.639
PM7_COSMO_Area_square_ang	231.83
PM7_COSMO_Volue_cubic_ang	246.32
PM7_Electron_Affinity_ev	1.639
PM7_Ionization_Energy_ev	10.004
PM7_Energy_Gap_ev	8.365
PM7_Global_Hardness_ev	4.1825
PM7_Global_Softness_ev	0.2390914524805738
PM7_Chemical_Potential_ev	-5.8215
PM7_Electronigativity_ev	5.8215
PM7_Back_Donation_Energy_ev	-1.045625
PM7_Electrophilicity_ev	4.051388194859534
OPENEYE_Name	~{tert}-butyl 2-chlorothiazole-5-carboxylate
SMILES	c1c(sc(n1)Cl)C(=O)OC(C)(C)C
Canonical_SMILES	O=C(c1cnc(s1)Cl)OC(C)(C)C
InChI	1/C8H10ClNO2S/c1-8(2,3)12-6(11)5-4-10-7(9)13-5/h4H,1-3H3
InChI_3D	1S/C8H10ClNO2S/c1-8(2,3)12-6(11)5-4-10-7(9)13-5/h4H,1-3H3
AuxInfo	1/0/N:5,6,7,1,2,4,3,8,13,9,10,11,12/E:(1,2,3)/rA:23nCCCCCCCCNOOSClHHHHHHHHHH/rB:d1;;s2;;;;s5s6s7;s1d3;d4;s4s8;s2s3;s3;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;-3.9029,1.2084,0;-3.2604,-.0514,0;-2.6431,1.851,0;-2.9517,.8998,0;1.0014,0,0;-1.466,2.2386,0;-2.0006,.5911,0;.5007,1.5426,0;2.2646,1.2597,0;-.2944,-.4041,0;-4.0572,.7328,0;-3.7486,1.684,0;-4.3785,1.3628,0;-3.736,.1029,0;-2.7848,-.2057,0;-3.4147,-.527,0;-2.1675,1.6966,0;-3.1187,2.0053,0;-2.4888,2.3265,0;
Duplicates	ChEBI195124
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195124.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195124.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195124.sdf