CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03162_t0 (3437)

Formula C₃H₂N₂O₃S

MW 146.12

InChIKey FVZITYNLUYJDOE-ZDKSUBDRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 11

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.24

logP -0.0581

PSA 111.55

MR 28.8913

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.81955

PM7_Total_Energy_ev -1829.24654

PM7_Electronic_Energy_ev -7161.06689

PM7_Dipole_Debye 2.62263

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.8

PM7_LUMO_Energy_ev -1.821

PM7_COSMO_Area_square_ang 146.64

PM7_COSMO_Volue_cubic_ang 139.52

PM7_Electron_Affinity_ev 1.821

PM7_Ionization_Energy_ev 9.8

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -5.8105

PM7_Electronigativity_ev 5.8105

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 4.231346064669758

OPENEYE_Name 4-hydroxy-1,2,5-thiadiazole-3-carboxylic acid

SMILES c1(c(nsn1)O)C(=O)O

Canonical_SMILES OC(=O)c1nsnc1O

InChI 1/C3H2N2O3S/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)/f/h6-7H

InChI_3D 1S/C3H2N2O3S/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9/E:(7,8)/F:1,2,3,4,5,7,8,6,9/rA:11nCCCNNOOOSHH/rB:s1;s1;d1;d2;d3;s2;s3;s4s5;s7;s8;/rC:;1.0015,0,0;-.5888,-.8082,0;-.3065,.9518,0;1.3133,.9518,0;-1.5832,-.7024,0;1.5883,-.8097,0;-.1833,-1.7223,0;.5008,1.5426,0;2.0856,-.7581,0;-.4777,-2.1264,0;

Duplicates DB03162_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03162_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03162_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03162_t0.sdf

Formula	C₃H₂N₂O₃S
MW	146.12
InChIKey	FVZITYNLUYJDOE-ZDKSUBDRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	11
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.24
logP	-0.0581
PSA	111.55
MR	28.8913
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.81955
PM7_Total_Energy_ev	-1829.24654
PM7_Electronic_Energy_ev	-7161.06689
PM7_Dipole_Debye	2.62263
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.8
PM7_LUMO_Energy_ev	-1.821
PM7_COSMO_Area_square_ang	146.64
PM7_COSMO_Volue_cubic_ang	139.52
PM7_Electron_Affinity_ev	1.821
PM7_Ionization_Energy_ev	9.8
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-5.8105
PM7_Electronigativity_ev	5.8105
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	4.231346064669758
OPENEYE_Name	4-hydroxy-1,2,5-thiadiazole-3-carboxylic acid
SMILES	c1(c(nsn1)O)C(=O)O
Canonical_SMILES	OC(=O)c1nsnc1O
InChI	1/C3H2N2O3S/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)/f/h6-7H
InChI_3D	1S/C3H2N2O3S/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9/E:(7,8)/F:1,2,3,4,5,7,8,6,9/rA:11nCCCNNOOOSHH/rB:s1;s1;d1;d2;d3;s2;s3;s4s5;s7;s8;/rC:;1.0015,0,0;-.5888,-.8082,0;-.3065,.9518,0;1.3133,.9518,0;-1.5832,-.7024,0;1.5883,-.8097,0;-.1833,-1.7223,0;.5008,1.5426,0;2.0856,-.7581,0;-.4777,-2.1264,0;
Duplicates	DB03162_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03162_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03162_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03162_t0.sdf