CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03087 (3366)

Formula C₇H₁₁NS

MW 141.23

InChIKey MHJSWOZJMPIGJQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 2.6566

PSA 41.13

MR 41.501

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.18457

PM7_Total_Energy_ev -1371.18609

PM7_Electronic_Energy_ev -7032.0515

PM7_Dipole_Debye 1.63539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.426

PM7_LUMO_Energy_ev -0.68

PM7_COSMO_Area_square_ang 178.53

PM7_COSMO_Volue_cubic_ang 184.22

PM7_Electron_Affinity_ev 0.68

PM7_Ionization_Energy_ev 9.426

PM7_Energy_Gap_ev 8.746

PM7_Global_Hardness_ev 4.373

PM7_Global_Softness_ev 0.228675966155957

PM7_Chemical_Potential_ev -5.053

PM7_Electronigativity_ev 5.053

PM7_Back_Donation_Energy_ev -1.09325

PM7_Electrophilicity_ev 2.919369883375257

OPENEYE_Name 2-[(1~{R})-1-methylpropyl]thiazole

SMILES c1csc(n1)C(C)CC

Canonical_SMILES CC[C@H](c1nccs1)C

InChI 1/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3

InChI_3D 1S/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3/t6-/m1/s1

AuxInfo 1/0/N:4,5,6,1,2,7,3,8,9/rA:20cCCCCCCCNSHHHHHHHHHHH/rB:d1;;;;s4;s3s5s6;s1d3;s2s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.8801,-.6433,0;1.9568,2.2111,0;2.5723,.3082,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;3.3558,-.4894,0;2.4043,-.7972,0;3.034,-1.119,0;1.4811,2.0572,0;2.4325,2.365,0;1.8029,2.6869,0;2.0966,.1543,0;3.0481,.4621,0;2.7403,1.4135,0;

Duplicates DB03087

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03087.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03087.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03087.sdf

Formula	C₇H₁₁NS
MW	141.23
InChIKey	MHJSWOZJMPIGJQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	2.6566
PSA	41.13
MR	41.501
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.18457
PM7_Total_Energy_ev	-1371.18609
PM7_Electronic_Energy_ev	-7032.0515
PM7_Dipole_Debye	1.63539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.426
PM7_LUMO_Energy_ev	-0.68
PM7_COSMO_Area_square_ang	178.53
PM7_COSMO_Volue_cubic_ang	184.22
PM7_Electron_Affinity_ev	0.68
PM7_Ionization_Energy_ev	9.426
PM7_Energy_Gap_ev	8.746
PM7_Global_Hardness_ev	4.373
PM7_Global_Softness_ev	0.228675966155957
PM7_Chemical_Potential_ev	-5.053
PM7_Electronigativity_ev	5.053
PM7_Back_Donation_Energy_ev	-1.09325
PM7_Electrophilicity_ev	2.919369883375257
OPENEYE_Name	2-[(1~{R})-1-methylpropyl]thiazole
SMILES	c1csc(n1)C(C)CC
Canonical_SMILES	CC[C@H](c1nccs1)C
InChI	1/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3
InChI_3D	1S/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3/t6-/m1/s1
AuxInfo	1/0/N:4,5,6,1,2,7,3,8,9/rA:20cCCCCCCCNSHHHHHHHHHHH/rB:d1;;;;s4;s3s5s6;s1d3;s2s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.8801,-.6433,0;1.9568,2.2111,0;2.5723,.3082,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;3.3558,-.4894,0;2.4043,-.7972,0;3.034,-1.119,0;1.4811,2.0572,0;2.4325,2.365,0;1.8029,2.6869,0;2.0966,.1543,0;3.0481,.4621,0;2.7403,1.4135,0;
Duplicates	DB03087
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03087.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03087.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03087.sdf