CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03724_p0 (4012)

Formula C₆H₁₀N₂OS

MW 158.22

InChIKey QWDNYLFSFTUIKH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 1.224

PSA 87.38

MR 40.5632

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.72857

PM7_Total_Energy_ev -1715.95117

PM7_Electronic_Energy_ev -8717.5889

PM7_Dipole_Debye 1.66708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.517

PM7_LUMO_Energy_ev -0.805

PM7_COSMO_Area_square_ang 180.29

PM7_COSMO_Volue_cubic_ang 190.04

PM7_Electron_Affinity_ev 0.805

PM7_Ionization_Energy_ev 9.517

PM7_Energy_Gap_ev 8.712

PM7_Global_Hardness_ev 4.356

PM7_Global_Softness_ev 0.2295684113865932

PM7_Chemical_Potential_ev -5.161

PM7_Electronigativity_ev 5.161

PM7_Back_Donation_Energy_ev -1.089

PM7_Electrophilicity_ev 3.0573830348943987

OPENEYE_Name (1~{S},2~{R})-1-amino-1-thiazol-2-yl-propan-2-ol

SMILES c1csc(n1)C(C(C)O)N

Canonical_SMILES C[C@H]([C@@H](c1nccs1)N)O

InChI 1/C6H10N2OS/c1-4(9)5(7)6-8-2-3-10-6/h2-5,9H,7H2,1H3

InChI_3D 1S/C6H10N2OS/c1-4(9)5(7)6-8-2-3-10-6/h2-5,9H,7H2,1H3/t4-,5+/m1/s1

AuxInfo 1/0/N:4,1,2,6,5,3,8,7,9,10/rA:20cCCCCCCNNOSHHHHHHHHHH/rB:d1;;;s3;s4s5;s1d3;s5;s6;s2s3;s1;s2;s4;s4;s4;s5;s6;s8;s8;s9;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.6491,3.1626,0;2.2646,1.2597,0;1.9568,2.2111,0;1.0014,0,0;2.5723,.3082,0;2.9083,2.5189,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;1.1733,3.0087,0;2.1248,3.3165,0;1.4952,3.6383,0;2.7403,1.4135,0;1.4811,2.0572,0;3.0613,.2036,0;2.2373,-.0629,0;3.0129,3.0078,0;

Duplicates DB03724_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03724_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03724_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03724_p0.sdf

Formula	C₆H₁₀N₂OS
MW	158.22
InChIKey	QWDNYLFSFTUIKH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	1.224
PSA	87.38
MR	40.5632
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.72857
PM7_Total_Energy_ev	-1715.95117
PM7_Electronic_Energy_ev	-8717.5889
PM7_Dipole_Debye	1.66708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.517
PM7_LUMO_Energy_ev	-0.805
PM7_COSMO_Area_square_ang	180.29
PM7_COSMO_Volue_cubic_ang	190.04
PM7_Electron_Affinity_ev	0.805
PM7_Ionization_Energy_ev	9.517
PM7_Energy_Gap_ev	8.712
PM7_Global_Hardness_ev	4.356
PM7_Global_Softness_ev	0.2295684113865932
PM7_Chemical_Potential_ev	-5.161
PM7_Electronigativity_ev	5.161
PM7_Back_Donation_Energy_ev	-1.089
PM7_Electrophilicity_ev	3.0573830348943987
OPENEYE_Name	(1~{S},2~{R})-1-amino-1-thiazol-2-yl-propan-2-ol
SMILES	c1csc(n1)C(C(C)O)N
Canonical_SMILES	C[C@H]([C@@H](c1nccs1)N)O
InChI	1/C6H10N2OS/c1-4(9)5(7)6-8-2-3-10-6/h2-5,9H,7H2,1H3
InChI_3D	1S/C6H10N2OS/c1-4(9)5(7)6-8-2-3-10-6/h2-5,9H,7H2,1H3/t4-,5+/m1/s1
AuxInfo	1/0/N:4,1,2,6,5,3,8,7,9,10/rA:20cCCCCCCNNOSHHHHHHHHHH/rB:d1;;;s3;s4s5;s1d3;s5;s6;s2s3;s1;s2;s4;s4;s4;s5;s6;s8;s8;s9;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.6491,3.1626,0;2.2646,1.2597,0;1.9568,2.2111,0;1.0014,0,0;2.5723,.3082,0;2.9083,2.5189,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;1.1733,3.0087,0;2.1248,3.3165,0;1.4952,3.6383,0;2.7403,1.4135,0;1.4811,2.0572,0;3.0613,.2036,0;2.2373,-.0629,0;3.0129,3.0078,0;
Duplicates	DB03724_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03724_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03724_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03724_p0.sdf