CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195027_p0 (108225)

Formula C₁₁H₁₁ClN₂S

MW 238.73

InChIKey YHQACXKNKUPSSA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.5738

PSA 53.16

MR 65.1347

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.73307

PM7_Total_Energy_ev -2314.76531

PM7_Electronic_Energy_ev -13538.87447

PM7_Dipole_Debye 1.92566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev -1.234

PM7_COSMO_Area_square_ang 260.15

PM7_COSMO_Volue_cubic_ang 270.78

PM7_Electron_Affinity_ev 1.234

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 7.865

PM7_Global_Hardness_ev 3.9325

PM7_Global_Softness_ev 0.25429116338207247

PM7_Chemical_Potential_ev -5.1665

PM7_Electronigativity_ev 5.1665

PM7_Back_Donation_Energy_ev -0.983125

PM7_Electrophilicity_ev 3.3938616973935156

OPENEYE_Name 1-[2-(3-chlorophenyl)thiazol-4-yl]-~{N}-methyl-methanamine

SMILES c1cc(cc(c1)Cl)c2nc(cs2)CNC

Canonical_SMILES CNCc1csc(n1)c1cccc(c1)Cl

InChI 1/C11H11ClN2S/c1-13-6-10-7-15-11(14-10)8-3-2-4-9(12)5-8/h2-5,7,13H,6H2,1H3

InChI_3D 1S/C11H11ClN2S/c1-13-6-10-7-15-11(14-10)8-3-2-4-9(12)5-8/h2-5,7,13H,6H2,1H3

AuxInfo 1/0/N:10,1,2,3,4,11,5,6,7,8,9,15,13,12,14/rA:26nCCCCCCCCCCCNNSClHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s6;;s8;s8d9;s10s11;s5s9;s7;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s13;/rC:3.4253,2.5492,0;2.4752,2.2373,0;4.1724,1.8766,0;3.0117,.5871,0;-.3065,.9519,0;2.2646,1.2597,0;3.9694,.8922,0;;1.3131,.9519,0;.1135,-2.3915,0;-.5889,-.8082,0;1.0014,0,0;.2194,-1.3971,0;.5007,1.5426,0;4.7126,.2232,0;3.5285,3.0384,0;2.1036,2.5718,0;4.6475,2.0326,0;2.9063,.0984,0;-.7821,1.1062,0;.6107,-2.4444,0;-.3837,-2.3386,0;.0606,-2.8887,0;-.8833,-1.2124,0;-.993,-.5138,0;.6764,-1.1943,0;

Duplicates ChEBI195027_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195027_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195027_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195027_p0.sdf

Formula	C₁₁H₁₁ClN₂S
MW	238.73
InChIKey	YHQACXKNKUPSSA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.5738
PSA	53.16
MR	65.1347
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.73307
PM7_Total_Energy_ev	-2314.76531
PM7_Electronic_Energy_ev	-13538.87447
PM7_Dipole_Debye	1.92566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	-1.234
PM7_COSMO_Area_square_ang	260.15
PM7_COSMO_Volue_cubic_ang	270.78
PM7_Electron_Affinity_ev	1.234
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	7.865
PM7_Global_Hardness_ev	3.9325
PM7_Global_Softness_ev	0.25429116338207247
PM7_Chemical_Potential_ev	-5.1665
PM7_Electronigativity_ev	5.1665
PM7_Back_Donation_Energy_ev	-0.983125
PM7_Electrophilicity_ev	3.3938616973935156
OPENEYE_Name	1-[2-(3-chlorophenyl)thiazol-4-yl]-~{N}-methyl-methanamine
SMILES	c1cc(cc(c1)Cl)c2nc(cs2)CNC
Canonical_SMILES	CNCc1csc(n1)c1cccc(c1)Cl
InChI	1/C11H11ClN2S/c1-13-6-10-7-15-11(14-10)8-3-2-4-9(12)5-8/h2-5,7,13H,6H2,1H3
InChI_3D	1S/C11H11ClN2S/c1-13-6-10-7-15-11(14-10)8-3-2-4-9(12)5-8/h2-5,7,13H,6H2,1H3
AuxInfo	1/0/N:10,1,2,3,4,11,5,6,7,8,9,15,13,12,14/rA:26nCCCCCCCCCCCNNSClHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s6;;s8;s8d9;s10s11;s5s9;s7;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s13;/rC:3.4253,2.5492,0;2.4752,2.2373,0;4.1724,1.8766,0;3.0117,.5871,0;-.3065,.9519,0;2.2646,1.2597,0;3.9694,.8922,0;;1.3131,.9519,0;.1135,-2.3915,0;-.5889,-.8082,0;1.0014,0,0;.2194,-1.3971,0;.5007,1.5426,0;4.7126,.2232,0;3.5285,3.0384,0;2.1036,2.5718,0;4.6475,2.0326,0;2.9063,.0984,0;-.7821,1.1062,0;.6107,-2.4444,0;-.3837,-2.3386,0;.0606,-2.8887,0;-.8833,-1.2124,0;-.993,-.5138,0;.6764,-1.1943,0;
Duplicates	ChEBI195027_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195027_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195027_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195027_p0.sdf