CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111215_p0 (12192)

Formula C₅H₉N₃S

MW 143.21

InChIKey LZHGBLUAJMICBZ-IAUQMDSZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.29

logP 1.508

PSA 93.17

MR 38.9988

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.29508

PM7_Total_Energy_ev -1470.5962

PM7_Electronic_Energy_ev -6914.71517

PM7_Dipole_Debye 4.09138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.639

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 174.51

PM7_COSMO_Volue_cubic_ang 170.23

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 8.639

PM7_Energy_Gap_ev 7.911

PM7_Global_Hardness_ev 3.9555

PM7_Global_Softness_ev 0.2528125395019593

PM7_Chemical_Potential_ev -4.6835

PM7_Electronigativity_ev 4.6835

PM7_Back_Donation_Energy_ev -0.988875

PM7_Electrophilicity_ev 2.7727433004677033

OPENEYE_Name 5-(2-aminoethyl)thiazol-2-amine

SMILES c1c(sc(n1)N)CCN

Canonical_SMILES NCCc1cnc(s1)N

InChI 1/C5H9N3S/c6-2-1-4-3-8-5(7)9-4/h3H,1-2,6H2,(H2,7,8)/f/h7H2

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

AuxInfo 1/1/N:4,5,1,2,3,8,7,6,9/F:m/rA:18nCCCCCNNNSHHHHHHHHH/rB:d1;;s2;s4;s1d3;s3;s5;s2s3;s1;s4;s4;s5;s5;s7;s7;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;-1.1034,1.7361,0;-1.412,.785,0;-2.0545,2.0448,0;-2.3632,1.0936,0;2.3692,1.7486,0;2.6357,.9246,0;-3.2642,2.3669,0;-3.5315,1.5431,0;

Duplicates CHEMBL111215_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111215_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111215_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111215_p0.sdf

Formula	C₅H₉N₃S
MW	143.21
InChIKey	LZHGBLUAJMICBZ-IAUQMDSZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.29
logP	1.508
PSA	93.17
MR	38.9988
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.29508
PM7_Total_Energy_ev	-1470.5962
PM7_Electronic_Energy_ev	-6914.71517
PM7_Dipole_Debye	4.09138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.639
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	174.51
PM7_COSMO_Volue_cubic_ang	170.23
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	8.639
PM7_Energy_Gap_ev	7.911
PM7_Global_Hardness_ev	3.9555
PM7_Global_Softness_ev	0.2528125395019593
PM7_Chemical_Potential_ev	-4.6835
PM7_Electronigativity_ev	4.6835
PM7_Back_Donation_Energy_ev	-0.988875
PM7_Electrophilicity_ev	2.7727433004677033
OPENEYE_Name	5-(2-aminoethyl)thiazol-2-amine
SMILES	c1c(sc(n1)N)CCN
Canonical_SMILES	NCCc1cnc(s1)N
InChI	1/C5H9N3S/c6-2-1-4-3-8-5(7)9-4/h3H,1-2,6H2,(H2,7,8)/f/h7H2
InChI_3D	1S/C5H9N3S/c6-2-1-4-3-8-5(7)9-4/h3H,1-2,6H2,(H2,7,8)
AuxInfo	1/1/N:4,5,1,2,3,8,7,6,9/F:m/rA:18nCCCCCNNNSHHHHHHHHH/rB:d1;;s2;s4;s1d3;s3;s5;s2s3;s1;s4;s4;s5;s5;s7;s7;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;-1.1034,1.7361,0;-1.412,.785,0;-2.0545,2.0448,0;-2.3632,1.0936,0;2.3692,1.7486,0;2.6357,.9246,0;-3.2642,2.3669,0;-3.5315,1.5431,0;
Duplicates	CHEMBL111215_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111215_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111215_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111215_p0.sdf