CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03329_t0 (3610)

Formula C₅H₅NS

MW 111.16

InChIKey WHMDPDGBKYUEMW-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 1

Unbranched_Chain 1

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 1.45

logP 1.3703

PSA 51.69

MR 31.489

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.79335

PM7_Total_Energy_ev -1044.26613

PM7_Electronic_Energy_ev -4218.84734

PM7_Dipole_Debye 3.66325

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.936

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 140.18

PM7_COSMO_Volue_cubic_ang 132.26

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 8.936

PM7_Energy_Gap_ev 8.356

PM7_Global_Hardness_ev 4.178

PM7_Global_Softness_ev 0.23934897079942558

PM7_Chemical_Potential_ev -4.758

PM7_Electronigativity_ev 4.758

PM7_Back_Donation_Energy_ev -1.0445

PM7_Electrophilicity_ev 2.7092584968884634

OPENEYE_Name pyridine-2-thiol

SMILES c1ccnc(c1)S

Canonical_SMILES Sc1ccccn1

InChI 1/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)/f/h7H

InChI_3D 1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)

AuxInfo 1/1/N:1,2,3,4,5,6,7/F:m/rA:12nCCCCCNSHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s1;s2;s3;s4;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;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 DB03329_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03329_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03329_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03329_t0.sdf

Formula	C₅H₅NS
MW	111.16
InChIKey	WHMDPDGBKYUEMW-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	1
Unbranched_Chain	1
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	1.45
logP	1.3703
PSA	51.69
MR	31.489
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.79335
PM7_Total_Energy_ev	-1044.26613
PM7_Electronic_Energy_ev	-4218.84734
PM7_Dipole_Debye	3.66325
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.936
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	140.18
PM7_COSMO_Volue_cubic_ang	132.26
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	8.936
PM7_Energy_Gap_ev	8.356
PM7_Global_Hardness_ev	4.178
PM7_Global_Softness_ev	0.23934897079942558
PM7_Chemical_Potential_ev	-4.758
PM7_Electronigativity_ev	4.758
PM7_Back_Donation_Energy_ev	-1.0445
PM7_Electrophilicity_ev	2.7092584968884634
OPENEYE_Name	pyridine-2-thiol
SMILES	c1ccnc(c1)S
Canonical_SMILES	Sc1ccccn1
InChI	1/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)/f/h7H
InChI_3D	1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
AuxInfo	1/1/N:1,2,3,4,5,6,7/F:m/rA:12nCCCCCNSHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s1;s2;s3;s4;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;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	DB03329_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03329_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03329_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03329_t0.sdf