CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109708_p0 (10449)

Formula C₇H₁₃N₃S

MW 171.26

InChIKey SNJSEBXVQAYSBI-FSHFIPFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 1.4106

PSA 70.39

MR 48.8014

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.16557

PM7_Total_Energy_ev -1770.16551

PM7_Electronic_Energy_ev -9569.99755

PM7_Dipole_Debye 3.74942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.56

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 210.81

PM7_COSMO_Volue_cubic_ang 214.69

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 8.56

PM7_Energy_Gap_ev 7.903

PM7_Global_Hardness_ev 3.9515

PM7_Global_Softness_ev 0.25306845501708214

PM7_Chemical_Potential_ev -4.6085

PM7_Electronigativity_ev 4.6085

PM7_Back_Donation_Energy_ev -0.987875

PM7_Electrophilicity_ev 2.6873683727698343

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

SMILES c1c(sc(n1)N)CCN(C)C

Canonical_SMILES CN(CCc1cnc(s1)N)C

InChI 1/C7H13N3S/c1-10(2)4-3-6-5-9-7(8)11-6/h5H,3-4H2,1-2H3,(H2,8,9)/f/h8H2

InChI_3D 1S/C7H13N3S/c1-10(2)4-3-6-5-9-7(8)11-6/h5H,3-4H2,1-2H3,(H2,8,9)

AuxInfo 1/1/N:4,5,6,7,1,2,3,9,8,10,11/E:(1,2)/F:m/E:m/rA:24nCCCCCCCNNNSHHHHHHHHHHHHH/rB:d1;;;;s2;s6;s1d3;s3;s4s5s7;s2s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s9;s9;/rC:;-.3065,.9519,0;1.3131,.9519,0;-3.9029,1.2084,0;-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;-3.5682,.837,0;-4.2376,1.5799,0;-4.2744,.8737,0;-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;

Duplicates CHEMBL109708_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109708_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109708_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109708_p0.sdf

Formula	C₇H₁₃N₃S
MW	171.26
InChIKey	SNJSEBXVQAYSBI-FSHFIPFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	1.4106
PSA	70.39
MR	48.8014
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.16557
PM7_Total_Energy_ev	-1770.16551
PM7_Electronic_Energy_ev	-9569.99755
PM7_Dipole_Debye	3.74942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.56
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	210.81
PM7_COSMO_Volue_cubic_ang	214.69
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	8.56
PM7_Energy_Gap_ev	7.903
PM7_Global_Hardness_ev	3.9515
PM7_Global_Softness_ev	0.25306845501708214
PM7_Chemical_Potential_ev	-4.6085
PM7_Electronigativity_ev	4.6085
PM7_Back_Donation_Energy_ev	-0.987875
PM7_Electrophilicity_ev	2.6873683727698343
OPENEYE_Name	5-[2-(dimethylamino)ethyl]thiazol-2-amine
SMILES	c1c(sc(n1)N)CCN(C)C
Canonical_SMILES	CN(CCc1cnc(s1)N)C
InChI	1/C7H13N3S/c1-10(2)4-3-6-5-9-7(8)11-6/h5H,3-4H2,1-2H3,(H2,8,9)/f/h8H2
InChI_3D	1S/C7H13N3S/c1-10(2)4-3-6-5-9-7(8)11-6/h5H,3-4H2,1-2H3,(H2,8,9)
AuxInfo	1/1/N:4,5,6,7,1,2,3,9,8,10,11/E:(1,2)/F:m/E:m/rA:24nCCCCCCCNNNSHHHHHHHHHHHHH/rB:d1;;;;s2;s6;s1d3;s3;s4s5s7;s2s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s9;s9;/rC:;-.3065,.9519,0;1.3131,.9519,0;-3.9029,1.2084,0;-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;-3.5682,.837,0;-4.2376,1.5799,0;-4.2744,.8737,0;-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;
Duplicates	CHEMBL109708_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109708_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109708_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109708_p0.sdf