CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109675_p0 (10415)

Formula C₆H₁₁N₃S

MW 157.23

InChIKey COURUEJAEDEHCX-IAUQMDSZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 1.4593

PSA 79.18

MR 43.9001

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.40239

PM7_Total_Energy_ev -1620.37723

PM7_Electronic_Energy_ev -8138.08819

PM7_Dipole_Debye 1.63217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 194.83

PM7_COSMO_Volue_cubic_ang 192.58

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 7.937

PM7_Global_Hardness_ev 3.9685

PM7_Global_Softness_ev 0.25198437696862797

PM7_Chemical_Potential_ev -4.6285

PM7_Electronigativity_ev 4.6285

PM7_Back_Donation_Energy_ev -0.992125

PM7_Electrophilicity_ev 2.699132197303767

OPENEYE_Name 5-[2-(methylamino)ethyl]thiazol-2-amine

SMILES c1c(sc(n1)N)CCNC

Canonical_SMILES CNCCc1cnc(s1)N

InChI 1/C6H11N3S/c1-8-3-2-5-4-9-6(7)10-5/h4,8H,2-3H2,1H3,(H2,7,9)/f/h7H2

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

AuxInfo 1/1/N:4,5,6,1,2,3,8,9,7,10/F:m/rA:21nCCCCCCNNNSHHHHHHHHHHH/rB:d1;;;s2;s5;s1d3;s3;s4s6;s2s3;s1;s4;s4;s4;s5;s5;s6;s6;s8;s8;s9;/rC:;-.3065,.9519,0;1.3131,.9519,0;-3.3683,2.8559,0;-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;-3.8573,2.7518,0;-2.8793,2.9601,0;-3.4725,3.345,0;-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;-3.5315,1.5431,0;

Duplicates CHEMBL109675_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109675_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109675_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109675_p0.sdf

Formula	C₆H₁₁N₃S
MW	157.23
InChIKey	COURUEJAEDEHCX-IAUQMDSZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	1.4593
PSA	79.18
MR	43.9001
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.40239
PM7_Total_Energy_ev	-1620.37723
PM7_Electronic_Energy_ev	-8138.08819
PM7_Dipole_Debye	1.63217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	194.83
PM7_COSMO_Volue_cubic_ang	192.58
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	7.937
PM7_Global_Hardness_ev	3.9685
PM7_Global_Softness_ev	0.25198437696862797
PM7_Chemical_Potential_ev	-4.6285
PM7_Electronigativity_ev	4.6285
PM7_Back_Donation_Energy_ev	-0.992125
PM7_Electrophilicity_ev	2.699132197303767
OPENEYE_Name	5-[2-(methylamino)ethyl]thiazol-2-amine
SMILES	c1c(sc(n1)N)CCNC
Canonical_SMILES	CNCCc1cnc(s1)N
InChI	1/C6H11N3S/c1-8-3-2-5-4-9-6(7)10-5/h4,8H,2-3H2,1H3,(H2,7,9)/f/h7H2
InChI_3D	1S/C6H11N3S/c1-8-3-2-5-4-9-6(7)10-5/h4,8H,2-3H2,1H3,(H2,7,9)
AuxInfo	1/1/N:4,5,6,1,2,3,8,9,7,10/F:m/rA:21nCCCCCCNNNSHHHHHHHHHHH/rB:d1;;;s2;s5;s1d3;s3;s4s6;s2s3;s1;s4;s4;s4;s5;s5;s6;s6;s8;s8;s9;/rC:;-.3065,.9519,0;1.3131,.9519,0;-3.3683,2.8559,0;-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;-3.8573,2.7518,0;-2.8793,2.9601,0;-3.4725,3.345,0;-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;-3.5315,1.5431,0;
Duplicates	CHEMBL109675_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109675_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109675_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109675_p0.sdf