CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06815_t0 (6129)

Formula C₅H₅NOS

MW 127.16

InChIKey FGVVTMRZYROCTH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 1.0553

PSA 62.27

MR 39.5045

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.27378

PM7_Total_Energy_ev -1338.04997

PM7_Electronic_Energy_ev -5573.12555

PM7_Dipole_Debye 3.34007

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -0.974

PM7_COSMO_Area_square_ang 148.81

PM7_COSMO_Volue_cubic_ang 143.5

PM7_Electron_Affinity_ev 0.974

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 7.778

PM7_Global_Hardness_ev 3.889

PM7_Global_Softness_ev 0.2571355104139882

PM7_Chemical_Potential_ev -4.863

PM7_Electronigativity_ev 4.863

PM7_Back_Donation_Energy_ev -0.97225

PM7_Electrophilicity_ev 3.04046914373875

OPENEYE_Name 1-oxidopyridin-1-ium-2-thiol

SMILES c1cc[n+](c(c1)S)[O-]

Canonical_SMILES SC1CCCCN1O

InChI 1/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H

InChI_3D 1S/C5H11NOS/c7-6-4-2-1-3-5(6)8/h5,7-8H,1-4H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/CRV:6.5/rA:13nCCCCCN+O-SHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s5;s1;s2;s3;s4;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;

Duplicates DB06815_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06815_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06815_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06815_t0.sdf

Formula	C₅H₅NOS
MW	127.16
InChIKey	FGVVTMRZYROCTH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	1.0553
PSA	62.27
MR	39.5045
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.27378
PM7_Total_Energy_ev	-1338.04997
PM7_Electronic_Energy_ev	-5573.12555
PM7_Dipole_Debye	3.34007
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-0.974
PM7_COSMO_Area_square_ang	148.81
PM7_COSMO_Volue_cubic_ang	143.5
PM7_Electron_Affinity_ev	0.974
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	7.778
PM7_Global_Hardness_ev	3.889
PM7_Global_Softness_ev	0.2571355104139882
PM7_Chemical_Potential_ev	-4.863
PM7_Electronigativity_ev	4.863
PM7_Back_Donation_Energy_ev	-0.97225
PM7_Electrophilicity_ev	3.04046914373875
OPENEYE_Name	1-oxidopyridin-1-ium-2-thiol
SMILES	c1cc[n+](c(c1)S)[O-]
Canonical_SMILES	SC1CCCCN1O
InChI	1/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H
InChI_3D	1S/C5H11NOS/c7-6-4-2-1-3-5(6)8/h5,7-8H,1-4H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/CRV:6.5/rA:13nCCCCCN+O-SHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s5;s1;s2;s3;s4;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;
Duplicates	DB06815_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06815_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06815_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06815_t0.sdf