CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08160_p0 (7726)

Formula C₈H₁₄N₂O₂S₂

MW 234.33

InChIKey NPPGNJAWTLSRQG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 1.0612

PSA 132.91

MR 58.813

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.20897

PM7_Total_Energy_ev -2487.74887

PM7_Electronic_Energy_ev -15021.22892

PM7_Dipole_Debye 3.8865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.479

PM7_LUMO_Energy_ev -1.188

PM7_COSMO_Area_square_ang 244.73

PM7_COSMO_Volue_cubic_ang 272.84

PM7_Electron_Affinity_ev 1.188

PM7_Ionization_Energy_ev 8.479

PM7_Energy_Gap_ev 7.291

PM7_Global_Hardness_ev 3.6455

PM7_Global_Softness_ev 0.274310794129749

PM7_Chemical_Potential_ev -4.8335

PM7_Electronigativity_ev 4.8335

PM7_Back_Donation_Energy_ev -0.911375

PM7_Electrophilicity_ev 3.204323446715128

OPENEYE_Name (2~{S})-2-amino-4-methylsulfanyl-1-thiazol-2-yl-butane-1,1-diol

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

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

InChI 1/C8H14N2O2S2/c1-13-4-2-6(9)8(11,12)7-10-3-5-14-7/h3,5-6,11-12H,2,4,9H2,1H3

InChI_3D 1S/C8H14N2O2S2/c1-13-4-2-6(9)8(11,12)7-10-3-5-14-7/h3,5-6,11-12H,2,4,9H2,1H3/t6-/m0/s1

AuxInfo 1/0/N:4,5,1,6,2,7,3,8,10,9,11,12,14,13/E:(11,12)/rA:28cCCCCCCCCNNOOSSHHHHHHHHHHHHHH/rB:d1;;;;s5;s5;s3s7;s1d3;s7;s8;s8;s2s3;s4s6;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s10;s10;s11;s12;/rC:;-.3065,.9519,0;1.3131,.9519,0;3.8033,-3.4977,0;2.8801,-.6433,0;3.1878,-1.5947,0;2.5723,.3082,0;2.2646,1.2597,0;1.0014,0,0;3.5238,.6159,0;3.216,1.5674,0;1.9568,2.2111,0;.5007,1.5426,0;3.4956,-2.5462,0;-.2944,-.4041,0;-.7821,1.1062,0;3.3276,-3.6516,0;4.2791,-3.3438,0;3.9572,-3.9734,0;3.3558,-.4894,0;2.4043,-.7972,0;2.7121,-1.7486,0;3.6636,-1.4409,0;2.0966,.1543,0;3.8949,.2809,0;3.6284,1.1049,0;3.3206,2.0563,0;2.2919,2.5822,0;

Duplicates DB08160_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08160_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08160_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08160_p0.sdf

Formula	C₈H₁₄N₂O₂S₂
MW	234.33
InChIKey	NPPGNJAWTLSRQG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	1.0612
PSA	132.91
MR	58.813
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.20897
PM7_Total_Energy_ev	-2487.74887
PM7_Electronic_Energy_ev	-15021.22892
PM7_Dipole_Debye	3.8865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.479
PM7_LUMO_Energy_ev	-1.188
PM7_COSMO_Area_square_ang	244.73
PM7_COSMO_Volue_cubic_ang	272.84
PM7_Electron_Affinity_ev	1.188
PM7_Ionization_Energy_ev	8.479
PM7_Energy_Gap_ev	7.291
PM7_Global_Hardness_ev	3.6455
PM7_Global_Softness_ev	0.274310794129749
PM7_Chemical_Potential_ev	-4.8335
PM7_Electronigativity_ev	4.8335
PM7_Back_Donation_Energy_ev	-0.911375
PM7_Electrophilicity_ev	3.204323446715128
OPENEYE_Name	(2~{S})-2-amino-4-methylsulfanyl-1-thiazol-2-yl-butane-1,1-diol
SMILES	c1csc(n1)C(C(CCSC)N)(O)O
Canonical_SMILES	CSCC[C@@H](C(c1nccs1)(O)O)N
InChI	1/C8H14N2O2S2/c1-13-4-2-6(9)8(11,12)7-10-3-5-14-7/h3,5-6,11-12H,2,4,9H2,1H3
InChI_3D	1S/C8H14N2O2S2/c1-13-4-2-6(9)8(11,12)7-10-3-5-14-7/h3,5-6,11-12H,2,4,9H2,1H3/t6-/m0/s1
AuxInfo	1/0/N:4,5,1,6,2,7,3,8,10,9,11,12,14,13/E:(11,12)/rA:28cCCCCCCCCNNOOSSHHHHHHHHHHHHHH/rB:d1;;;;s5;s5;s3s7;s1d3;s7;s8;s8;s2s3;s4s6;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s10;s10;s11;s12;/rC:;-.3065,.9519,0;1.3131,.9519,0;3.8033,-3.4977,0;2.8801,-.6433,0;3.1878,-1.5947,0;2.5723,.3082,0;2.2646,1.2597,0;1.0014,0,0;3.5238,.6159,0;3.216,1.5674,0;1.9568,2.2111,0;.5007,1.5426,0;3.4956,-2.5462,0;-.2944,-.4041,0;-.7821,1.1062,0;3.3276,-3.6516,0;4.2791,-3.3438,0;3.9572,-3.9734,0;3.3558,-.4894,0;2.4043,-.7972,0;2.7121,-1.7486,0;3.6636,-1.4409,0;2.0966,.1543,0;3.8949,.2809,0;3.6284,1.1049,0;3.3206,2.0563,0;2.2919,2.5822,0;
Duplicates	DB08160_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08160_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08160_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08160_p0.sdf