CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03422 (3702)

Formula C₄H₃NO₂S

MW 129.13

InChIKey HMVYYTRDXNKRBQ-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 11

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.18

logP 0.8413

PSA 78.43

MR 29.0733

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.52373

PM7_Total_Energy_ev -1484.7133

PM7_Electronic_Energy_ev -5632.34357

PM7_Dipole_Debye 3.22919

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.178

PM7_LUMO_Energy_ev -1.463

PM7_COSMO_Area_square_ang 142.37

PM7_COSMO_Volue_cubic_ang 133.81

PM7_Electron_Affinity_ev 1.463

PM7_Ionization_Energy_ev 10.178

PM7_Energy_Gap_ev 8.715

PM7_Global_Hardness_ev 4.3575

PM7_Global_Softness_ev 0.22948938611589215

PM7_Chemical_Potential_ev -5.8205

PM7_Electronigativity_ev 5.8205

PM7_Back_Donation_Energy_ev -1.089375

PM7_Electrophilicity_ev 3.887345983935743

OPENEYE_Name thiazole-4-carboxylic acid

SMILES c1c(ncs1)C(=O)O

Canonical_SMILES OC(=O)c1cscn1

InChI 1/C4H3NO2S/c6-4(7)3-1-8-2-5-3/h1-2H,(H,6,7)/f/h6H

InChI_3D 1S/C4H3NO2S/c6-4(7)3-1-8-2-5-3/h1-2H,(H,6,7)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(6,7)/F:1,2,3,4,5,7,6,8/rA:11nCCCCNOOSHHH/rB:;d1;s3;d2s3;d4;s4;s1s2;s1;s2;s7;/rC:-.3065,.9519,0;1.3131,.9519,0;;-.5889,-.8082,0;1.0014,0,0;-1.5832,-.7024,0;-.1833,-1.7223,0;.5007,1.5426,0;-.7821,1.1062,0;1.7888,1.1058,0;-.4778,-2.1264,0;

Duplicates DB03422

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03422.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03422.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03422.sdf

Formula	C₄H₃NO₂S
MW	129.13
InChIKey	HMVYYTRDXNKRBQ-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	11
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.18
logP	0.8413
PSA	78.43
MR	29.0733
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.52373
PM7_Total_Energy_ev	-1484.7133
PM7_Electronic_Energy_ev	-5632.34357
PM7_Dipole_Debye	3.22919
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.178
PM7_LUMO_Energy_ev	-1.463
PM7_COSMO_Area_square_ang	142.37
PM7_COSMO_Volue_cubic_ang	133.81
PM7_Electron_Affinity_ev	1.463
PM7_Ionization_Energy_ev	10.178
PM7_Energy_Gap_ev	8.715
PM7_Global_Hardness_ev	4.3575
PM7_Global_Softness_ev	0.22948938611589215
PM7_Chemical_Potential_ev	-5.8205
PM7_Electronigativity_ev	5.8205
PM7_Back_Donation_Energy_ev	-1.089375
PM7_Electrophilicity_ev	3.887345983935743
OPENEYE_Name	thiazole-4-carboxylic acid
SMILES	c1c(ncs1)C(=O)O
Canonical_SMILES	OC(=O)c1cscn1
InChI	1/C4H3NO2S/c6-4(7)3-1-8-2-5-3/h1-2H,(H,6,7)/f/h6H
InChI_3D	1S/C4H3NO2S/c6-4(7)3-1-8-2-5-3/h1-2H,(H,6,7)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(6,7)/F:1,2,3,4,5,7,6,8/rA:11nCCCCNOOSHHH/rB:;d1;s3;d2s3;d4;s4;s1s2;s1;s2;s7;/rC:-.3065,.9519,0;1.3131,.9519,0;;-.5889,-.8082,0;1.0014,0,0;-1.5832,-.7024,0;-.1833,-1.7223,0;.5007,1.5426,0;-.7821,1.1062,0;1.7888,1.1058,0;-.4778,-2.1264,0;
Duplicates	DB03422
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03422.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03422.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03422.sdf