CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111215_p7 (12193)

Formula C₅H₁₀N₃S

MW 144.21

InChIKey LZHGBLUAJMICBZ-DGEGAYGMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.29

logP 0.0909

PSA 94.79

MR 40.2565

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.40674

PM7_Total_Energy_ev -1477.498

PM7_Electronic_Energy_ev -7129.03309

PM7_Dipole_Debye 15.29415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.6

PM7_LUMO_Energy_ev -3.968

PM7_COSMO_Area_square_ang 176.76

PM7_COSMO_Volue_cubic_ang 172.53

PM7_Electron_Affinity_ev 3.968

PM7_Ionization_Energy_ev 11.6

PM7_Energy_Gap_ev 7.632

PM7_Global_Hardness_ev 3.816

PM7_Global_Softness_ev 0.2620545073375262

PM7_Chemical_Potential_ev -7.784

PM7_Electronigativity_ev 7.784

PM7_Back_Donation_Energy_ev -0.954

PM7_Electrophilicity_ev 7.939027253668763

OPENEYE_Name 2-(2-aminothiazol-5-yl)ethylammonium

SMILES c1c(sc(n1)N)CC[NH3+]

Canonical_SMILES Nc1ncc(s1)CC[NH3+]

InChI 1/C5H9N3S/c6-2-1-4-3-8-5(7)9-4/h3H,1-2,6H2,(H2,7,8)/p+1/fC5H10N3S/h6H,7H2/q+1

InChI_3D 1S/C5H9N3S/c6-2-1-4-3-8-5(7)9-4/h3H,1-2,6H2,(H2,7,8)/p+1

AuxInfo 1/1/N:4,5,1,2,3,8,7,6,9/F:m/rA:19nCCCCCNNN+SHHHHHHHHHH/rB:d1;;s2;s4;s1d3;s3;s5;s2s3;s1;s4;s4;s5;s5;s7;s7;s8;s8;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;-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;-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;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;

Duplicates CHEMBL111215_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111215_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111215_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111215_p7.sdf

Formula	C₅H₁₀N₃S
MW	144.21
InChIKey	LZHGBLUAJMICBZ-DGEGAYGMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.29
logP	0.0909
PSA	94.79
MR	40.2565
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.40674
PM7_Total_Energy_ev	-1477.498
PM7_Electronic_Energy_ev	-7129.03309
PM7_Dipole_Debye	15.29415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.6
PM7_LUMO_Energy_ev	-3.968
PM7_COSMO_Area_square_ang	176.76
PM7_COSMO_Volue_cubic_ang	172.53
PM7_Electron_Affinity_ev	3.968
PM7_Ionization_Energy_ev	11.6
PM7_Energy_Gap_ev	7.632
PM7_Global_Hardness_ev	3.816
PM7_Global_Softness_ev	0.2620545073375262
PM7_Chemical_Potential_ev	-7.784
PM7_Electronigativity_ev	7.784
PM7_Back_Donation_Energy_ev	-0.954
PM7_Electrophilicity_ev	7.939027253668763
OPENEYE_Name	2-(2-aminothiazol-5-yl)ethylammonium
SMILES	c1c(sc(n1)N)CC[NH3+]
Canonical_SMILES	Nc1ncc(s1)CC[NH3+]
InChI	1/C5H9N3S/c6-2-1-4-3-8-5(7)9-4/h3H,1-2,6H2,(H2,7,8)/p+1/fC5H10N3S/h6H,7H2/q+1
InChI_3D	1S/C5H9N3S/c6-2-1-4-3-8-5(7)9-4/h3H,1-2,6H2,(H2,7,8)/p+1
AuxInfo	1/1/N:4,5,1,2,3,8,7,6,9/F:m/rA:19nCCCCCNNN+SHHHHHHHHHH/rB:d1;;s2;s4;s1d3;s3;s5;s2s3;s1;s4;s4;s5;s5;s7;s7;s8;s8;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;-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;-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;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;
Duplicates	CHEMBL111215_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111215_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111215_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111215_p7.sdf