CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03724_p7 (4013)

Formula C₆H₁₁N₂OS

MW 159.23

InChIKey QWDNYLFSFTUIKH-QVRPJSNFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP -0.1931

PSA 89

MR 41.8209

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.64652

PM7_Total_Energy_ev -1722.83872

PM7_Electronic_Energy_ev -8982.7278

PM7_Dipole_Debye 7.54442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.083

PM7_LUMO_Energy_ev -4.536

PM7_COSMO_Area_square_ang 181.7

PM7_COSMO_Volue_cubic_ang 191.91

PM7_Electron_Affinity_ev 4.536

PM7_Ionization_Energy_ev 13.083

PM7_Energy_Gap_ev 8.547

PM7_Global_Hardness_ev 4.2735

PM7_Global_Softness_ev 0.234000234000234

PM7_Chemical_Potential_ev -8.8095

PM7_Electronigativity_ev 8.8095

PM7_Back_Donation_Energy_ev -1.068375

PM7_Electrophilicity_ev 9.08006203931204

OPENEYE_Name [(1~{S},2~{R})-2-hydroxy-1-thiazol-2-yl-propyl]ammonium

SMILES c1csc(n1)C(C(C)O)[NH3+]

Canonical_SMILES C[C@H]([C@@H](c1nccs1)[NH3+])O

InChI 1/C6H10N2OS/c1-4(9)5(7)6-8-2-3-10-6/h2-5,9H,7H2,1H3/p+1/fC6H11N2OS/h7H/q+1

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

AuxInfo 1/1/N:4,1,2,6,5,3,8,7,9,10/F:m/rA:21cCCCCCCNN+OSHHHHHHHHHHH/rB:d1;;;s3;s4s5;s1d3;s5;s6;s2s3;s1;s2;s4;s4;s4;s5;s6;s8;s8;s9;s8;/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;2.1248,3.3165,0;1.1733,3.0087,0;1.4952,3.6383,0;2.7403,1.4135,0;1.4811,2.0572,0;3.0481,.4621,0;2.0966,.1543,0;3.0129,3.0078,0;2.7262,-.1675,0;

Duplicates DB03724_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03724_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03724_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03724_p7.sdf

Formula	C₆H₁₁N₂OS
MW	159.23
InChIKey	QWDNYLFSFTUIKH-QVRPJSNFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	-0.1931
PSA	89
MR	41.8209
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.64652
PM7_Total_Energy_ev	-1722.83872
PM7_Electronic_Energy_ev	-8982.7278
PM7_Dipole_Debye	7.54442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.083
PM7_LUMO_Energy_ev	-4.536
PM7_COSMO_Area_square_ang	181.7
PM7_COSMO_Volue_cubic_ang	191.91
PM7_Electron_Affinity_ev	4.536
PM7_Ionization_Energy_ev	13.083
PM7_Energy_Gap_ev	8.547
PM7_Global_Hardness_ev	4.2735
PM7_Global_Softness_ev	0.234000234000234
PM7_Chemical_Potential_ev	-8.8095
PM7_Electronigativity_ev	8.8095
PM7_Back_Donation_Energy_ev	-1.068375
PM7_Electrophilicity_ev	9.08006203931204
OPENEYE_Name	[(1~{S},2~{R})-2-hydroxy-1-thiazol-2-yl-propyl]ammonium
SMILES	c1csc(n1)C(C(C)O)[NH3+]
Canonical_SMILES	C[C@H]([C@@H](c1nccs1)[NH3+])O
InChI	1/C6H10N2OS/c1-4(9)5(7)6-8-2-3-10-6/h2-5,9H,7H2,1H3/p+1/fC6H11N2OS/h7H/q+1
InChI_3D	1S/C6H10N2OS/c1-4(9)5(7)6-8-2-3-10-6/h2-5,9H,7H2,1H3/p+1/t4-,5+/m1/s1
AuxInfo	1/1/N:4,1,2,6,5,3,8,7,9,10/F:m/rA:21cCCCCCCNN+OSHHHHHHHHHHH/rB:d1;;;s3;s4s5;s1d3;s5;s6;s2s3;s1;s2;s4;s4;s4;s5;s6;s8;s8;s9;s8;/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;2.1248,3.3165,0;1.1733,3.0087,0;1.4952,3.6383,0;2.7403,1.4135,0;1.4811,2.0572,0;3.0481,.4621,0;2.0966,.1543,0;3.0129,3.0078,0;2.7262,-.1675,0;
Duplicates	DB03724_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03724_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03724_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03724_p7.sdf