CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109675_p7 (10416)

Formula C₆H₁₂N₃S

MW 158.24

InChIKey COURUEJAEDEHCX-BDDGHQAONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 0.0422

PSA 83.76

MR 45.1578

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.81285

PM7_Total_Energy_ev -1627.39589

PM7_Electronic_Energy_ev -8373.791

PM7_Dipole_Debye 13.81345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.518

PM7_LUMO_Energy_ev -4.055

PM7_COSMO_Area_square_ang 198.57

PM7_COSMO_Volue_cubic_ang 197.07

PM7_Electron_Affinity_ev 4.055

PM7_Ionization_Energy_ev 11.518

PM7_Energy_Gap_ev 7.463

PM7_Global_Hardness_ev 3.7315

PM7_Global_Softness_ev 0.26798874447273213

PM7_Chemical_Potential_ev -7.7865

PM7_Electronigativity_ev 7.7865

PM7_Back_Donation_Energy_ev -0.932875

PM7_Electrophilicity_ev 8.124022812541874

OPENEYE_Name 2-(2-aminothiazol-5-yl)ethyl-methyl-ammonium

SMILES c1c(sc(n1)N)CC[NH2+]C

Canonical_SMILES C[NH2+]CCc1cnc(s1)N

InChI 1/C6H11N3S/c1-8-3-2-5-4-9-6(7)10-5/h4,8H,2-3H2,1H3,(H2,7,9)/p+1/fC6H12N3S/h8H,7H2/q+1

InChI_3D 1S/C6H11N3S/c1-8-3-2-5-4-9-6(7)10-5/h4,8H,2-3H2,1H3,(H2,7,9)/p+1

AuxInfo 1/1/N:4,5,6,1,2,3,8,9,7,10/F:m/rA:22nCCCCCCNNN+SHHHHHHHHHHHH/rB:d1;;;s2;s5;s1d3;s3;s4s6;s2s3;s1;s4;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;/rC:;-.3065,.9519,0;1.3131,.9519,0;-4.1112,2.1865,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;2.2646,1.2597,0;-3.16,1.8779,0;.5007,1.5426,0;-.2944,-.4041,0;-4.2655,1.7109,0;-3.9569,2.6621,0;-4.5868,2.3408,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;2.3692,1.7486,0;2.6357,.9246,0;-3.0057,2.3534,0;-3.3144,1.4023,0;

Duplicates CHEMBL109675_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109675_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109675_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109675_p7.sdf

Formula	C₆H₁₂N₃S
MW	158.24
InChIKey	COURUEJAEDEHCX-BDDGHQAONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	0.0422
PSA	83.76
MR	45.1578
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.81285
PM7_Total_Energy_ev	-1627.39589
PM7_Electronic_Energy_ev	-8373.791
PM7_Dipole_Debye	13.81345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.518
PM7_LUMO_Energy_ev	-4.055
PM7_COSMO_Area_square_ang	198.57
PM7_COSMO_Volue_cubic_ang	197.07
PM7_Electron_Affinity_ev	4.055
PM7_Ionization_Energy_ev	11.518
PM7_Energy_Gap_ev	7.463
PM7_Global_Hardness_ev	3.7315
PM7_Global_Softness_ev	0.26798874447273213
PM7_Chemical_Potential_ev	-7.7865
PM7_Electronigativity_ev	7.7865
PM7_Back_Donation_Energy_ev	-0.932875
PM7_Electrophilicity_ev	8.124022812541874
OPENEYE_Name	2-(2-aminothiazol-5-yl)ethyl-methyl-ammonium
SMILES	c1c(sc(n1)N)CC[NH2+]C
Canonical_SMILES	C[NH2+]CCc1cnc(s1)N
InChI	1/C6H11N3S/c1-8-3-2-5-4-9-6(7)10-5/h4,8H,2-3H2,1H3,(H2,7,9)/p+1/fC6H12N3S/h8H,7H2/q+1
InChI_3D	1S/C6H11N3S/c1-8-3-2-5-4-9-6(7)10-5/h4,8H,2-3H2,1H3,(H2,7,9)/p+1
AuxInfo	1/1/N:4,5,6,1,2,3,8,9,7,10/F:m/rA:22nCCCCCCNNN+SHHHHHHHHHHHH/rB:d1;;;s2;s5;s1d3;s3;s4s6;s2s3;s1;s4;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;/rC:;-.3065,.9519,0;1.3131,.9519,0;-4.1112,2.1865,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;2.2646,1.2597,0;-3.16,1.8779,0;.5007,1.5426,0;-.2944,-.4041,0;-4.2655,1.7109,0;-3.9569,2.6621,0;-4.5868,2.3408,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;2.3692,1.7486,0;2.6357,.9246,0;-3.0057,2.3534,0;-3.3144,1.4023,0;
Duplicates	CHEMBL109675_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109675_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109675_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109675_p7.sdf