CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194772 (107955)

Formula C₇H₈ClNO₂S

MW 205.66

InChIKey VUARUZUFHDNJSY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 3

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 2.11

logP 2.2816

PSA 67.43

MR 48.1765

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.6637

PM7_Total_Energy_ev -2188.03411

PM7_Electronic_Energy_ev -10938.0039

PM7_Dipole_Debye 2.86985

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.762

PM7_LUMO_Energy_ev -1.537

PM7_COSMO_Area_square_ang 216.55

PM7_COSMO_Volue_cubic_ang 219.92

PM7_Electron_Affinity_ev 1.537

PM7_Ionization_Energy_ev 9.762

PM7_Energy_Gap_ev 8.225

PM7_Global_Hardness_ev 4.1125

PM7_Global_Softness_ev 0.24316109422492402

PM7_Chemical_Potential_ev -5.6495

PM7_Electronigativity_ev 5.6495

PM7_Back_Donation_Energy_ev -1.028125

PM7_Electrophilicity_ev 3.88046811550152

OPENEYE_Name ethyl 2-chloro-4-methyl-thiazole-5-carboxylate

SMILES c1(c(nc(s1)Cl)C)C(=O)OCC

Canonical_SMILES Cc1nc(sc1C(=O)OCC)Cl

InChI 1/C7H8ClNO2S/c1-3-11-6(10)5-4(2)9-7(8)12-5/h3H2,1-2H3

InChI_3D 1S/C7H8ClNO2S/c1-3-11-6(10)5-4(2)9-7(8)12-5/h3H2,1-2H3

AuxInfo 1/0/N:6,5,7,2,1,4,3,12,8,9,10,11/rA:20nCCCCCCCNOOSClHHHHHHHH/rB:d1;;s1;s2;;s6;s2d3;d4;s4s7;s1s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;/rC:-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-.5889,-.8082,0;-3.9029,1.2084,0;-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;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-4.0572,.7328,0;-3.7486,1.684,0;-4.3785,1.3628,0;-2.7974,1.3754,0;-3.1061,.4242,0;

Duplicates ChEBI194772

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194772.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194772.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194772.sdf

Formula	C₇H₈ClNO₂S
MW	205.66
InChIKey	VUARUZUFHDNJSY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	3
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	2.11
logP	2.2816
PSA	67.43
MR	48.1765
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.6637
PM7_Total_Energy_ev	-2188.03411
PM7_Electronic_Energy_ev	-10938.0039
PM7_Dipole_Debye	2.86985
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.762
PM7_LUMO_Energy_ev	-1.537
PM7_COSMO_Area_square_ang	216.55
PM7_COSMO_Volue_cubic_ang	219.92
PM7_Electron_Affinity_ev	1.537
PM7_Ionization_Energy_ev	9.762
PM7_Energy_Gap_ev	8.225
PM7_Global_Hardness_ev	4.1125
PM7_Global_Softness_ev	0.24316109422492402
PM7_Chemical_Potential_ev	-5.6495
PM7_Electronigativity_ev	5.6495
PM7_Back_Donation_Energy_ev	-1.028125
PM7_Electrophilicity_ev	3.88046811550152
OPENEYE_Name	ethyl 2-chloro-4-methyl-thiazole-5-carboxylate
SMILES	c1(c(nc(s1)Cl)C)C(=O)OCC
Canonical_SMILES	Cc1nc(sc1C(=O)OCC)Cl
InChI	1/C7H8ClNO2S/c1-3-11-6(10)5-4(2)9-7(8)12-5/h3H2,1-2H3
InChI_3D	1S/C7H8ClNO2S/c1-3-11-6(10)5-4(2)9-7(8)12-5/h3H2,1-2H3
AuxInfo	1/0/N:6,5,7,2,1,4,3,12,8,9,10,11/rA:20nCCCCCCCNOOSClHHHHHHHH/rB:d1;;s1;s2;;s6;s2d3;d4;s4s7;s1s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;/rC:-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-.5889,-.8082,0;-3.9029,1.2084,0;-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;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-4.0572,.7328,0;-3.7486,1.684,0;-4.3785,1.3628,0;-2.7974,1.3754,0;-3.1061,.4242,0;
Duplicates	ChEBI194772
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194772.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194772.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194772.sdf