CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04490 (4800)

Formula C₆H₇NS

MW 125.19

InChIKey MBXKCLHOVPXMCJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 1.5114

PSA 51.69

MR 37.132

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.12756

PM7_Total_Energy_ev -1194.11873

PM7_Electronic_Energy_ev -5314.83757

PM7_Dipole_Debye 3.28973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -0.521

PM7_COSMO_Area_square_ang 158.7

PM7_COSMO_Volue_cubic_ang 155.24

PM7_Electron_Affinity_ev 0.521

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 8.521

PM7_Global_Hardness_ev 4.2605

PM7_Global_Softness_ev 0.23471423541837813

PM7_Chemical_Potential_ev -4.7815

PM7_Electronigativity_ev 4.7815

PM7_Back_Donation_Energy_ev -1.065125

PM7_Electrophilicity_ev 2.6831055333881

OPENEYE_Name 3-pyridylmethanethiol

SMILES c1cc(cnc1)CS

Canonical_SMILES SCc1cccnc1

InChI 1/C6H7NS/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2

InChI_3D 1S/C6H7NS/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2

AuxInfo 1/0/N:1,2,3,4,6,5,7,8/rA:15nCCCCCCNSHHHHHHH/rB:d1;s1;;s2d4;s5;d3s4;s6;s1;s2;s3;s4;s6;s6;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;

Duplicates DB04490

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04490.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04490.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04490.sdf

Formula	C₆H₇NS
MW	125.19
InChIKey	MBXKCLHOVPXMCJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	1.5114
PSA	51.69
MR	37.132
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.12756
PM7_Total_Energy_ev	-1194.11873
PM7_Electronic_Energy_ev	-5314.83757
PM7_Dipole_Debye	3.28973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-0.521
PM7_COSMO_Area_square_ang	158.7
PM7_COSMO_Volue_cubic_ang	155.24
PM7_Electron_Affinity_ev	0.521
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	8.521
PM7_Global_Hardness_ev	4.2605
PM7_Global_Softness_ev	0.23471423541837813
PM7_Chemical_Potential_ev	-4.7815
PM7_Electronigativity_ev	4.7815
PM7_Back_Donation_Energy_ev	-1.065125
PM7_Electrophilicity_ev	2.6831055333881
OPENEYE_Name	3-pyridylmethanethiol
SMILES	c1cc(cnc1)CS
Canonical_SMILES	SCc1cccnc1
InChI	1/C6H7NS/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2
InChI_3D	1S/C6H7NS/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2
AuxInfo	1/0/N:1,2,3,4,6,5,7,8/rA:15nCCCCCCNSHHHHHHH/rB:d1;s1;;s2d4;s5;d3s4;s6;s1;s2;s3;s4;s6;s6;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;
Duplicates	DB04490
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04490.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04490.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04490.sdf