CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195027_p7 (108226)

Formula C₁₁H₁₂ClN₂S

MW 239.74

InChIKey YHQACXKNKUPSSA-KHTXIPGRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 2.1567

PSA 57.74

MR 66.3924

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 196.50702

PM7_Total_Energy_ev -2322.01928

PM7_Electronic_Energy_ev -13937.16122

PM7_Dipole_Debye 14.00142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.198

PM7_LUMO_Energy_ev -4.398

PM7_COSMO_Area_square_ang 261.04

PM7_COSMO_Volue_cubic_ang 274.47

PM7_Electron_Affinity_ev 4.398

PM7_Ionization_Energy_ev 12.198

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -8.298

PM7_Electronigativity_ev 8.298

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 8.827795384615385

OPENEYE_Name [2-(3-chlorophenyl)thiazol-4-yl]methyl-methyl-ammonium

SMILES c1cc(cc(c1)Cl)c2nc(cs2)C[NH2+]C

Canonical_SMILES C[NH2+]Cc1csc(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/p+1/fC11H12ClN2S/h13H/q+1

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/p+1

AuxInfo 1/1/N:10,1,2,3,4,11,5,6,7,8,9,15,13,12,14/F:m/rA:27nCCCCCCCCCCCNN+SClHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s6;;s8;s8d9;s10s11;s5s9;s7;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s13;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;-1.7666,-2.4247,0;-.5889,-.8082,0;1.0014,0,0;-1.1777,-1.6165,0;.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;-1.3625,-2.7191,0;-2.1707,-2.1303,0;-2.061,-2.8288,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.5818,-1.322,0;-.7736,-1.9109,0;

Duplicates ChEBI195027_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195027_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195027_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195027_p7.sdf

Formula	C₁₁H₁₂ClN₂S
MW	239.74
InChIKey	YHQACXKNKUPSSA-KHTXIPGRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	2.1567
PSA	57.74
MR	66.3924
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	196.50702
PM7_Total_Energy_ev	-2322.01928
PM7_Electronic_Energy_ev	-13937.16122
PM7_Dipole_Debye	14.00142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.198
PM7_LUMO_Energy_ev	-4.398
PM7_COSMO_Area_square_ang	261.04
PM7_COSMO_Volue_cubic_ang	274.47
PM7_Electron_Affinity_ev	4.398
PM7_Ionization_Energy_ev	12.198
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-8.298
PM7_Electronigativity_ev	8.298
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	8.827795384615385
OPENEYE_Name	[2-(3-chlorophenyl)thiazol-4-yl]methyl-methyl-ammonium
SMILES	c1cc(cc(c1)Cl)c2nc(cs2)C[NH2+]C
Canonical_SMILES	C[NH2+]Cc1csc(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/p+1/fC11H12ClN2S/h13H/q+1
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/p+1
AuxInfo	1/1/N:10,1,2,3,4,11,5,6,7,8,9,15,13,12,14/F:m/rA:27nCCCCCCCCCCCNN+SClHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s6;;s8;s8d9;s10s11;s5s9;s7;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s13;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;-1.7666,-2.4247,0;-.5889,-.8082,0;1.0014,0,0;-1.1777,-1.6165,0;.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;-1.3625,-2.7191,0;-2.1707,-2.1303,0;-2.061,-2.8288,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.5818,-1.322,0;-.7736,-1.9109,0;
Duplicates	ChEBI195027_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195027_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195027_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195027_p7.sdf