CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03162_t1 (3438)

Formula C₃HN₂O₃S

MW 145.11

InChIKey FVZITYNLUYJDOE-ZDEDGICVNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 11

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 11

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.86

logP -0.4704

PSA 111.29

MR 29.694

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.83797

PM7_Total_Energy_ev -1818.00593

PM7_Electronic_Energy_ev -6909.60159

PM7_Dipole_Debye 11.98538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.266

PM7_LUMO_Energy_ev 2.249

PM7_COSMO_Area_square_ang 146.51

PM7_COSMO_Volue_cubic_ang 138.57

PM7_Electron_Affinity_ev -2.249

PM7_Ionization_Energy_ev 5.266

PM7_Energy_Gap_ev 7.515

PM7_Global_Hardness_ev 3.7575

PM7_Global_Softness_ev 0.2661343978709248

PM7_Chemical_Potential_ev -1.5085

PM7_Electronigativity_ev 1.5085

PM7_Back_Donation_Energy_ev -0.939375

PM7_Electrophilicity_ev 0.3028040252827678

OPENEYE_Name 4-oxo-1,2,5-thiadiazole-3-carboxylate

SMILES c1(c(=O)[nH]sn1)C(=O)[O-]

Canonical_SMILES OC(=O)c1ns[nH]c1=O

InChI 1/C3H2N2O3S/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)/p-1/fC3HN2O3S/h5H/q-1

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:m/E:m/rA:10nCCCNNOOO-SH/rB:s1;s1;d1;s2;d3;d2;s3;s4s5;s5;/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;1.789,1.1056,0;

Duplicates DB03162_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03162_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03162_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03162_t1.sdf

Formula	C₃HN₂O₃S
MW	145.11
InChIKey	FVZITYNLUYJDOE-ZDEDGICVNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	11
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	11
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.86
logP	-0.4704
PSA	111.29
MR	29.694
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.83797
PM7_Total_Energy_ev	-1818.00593
PM7_Electronic_Energy_ev	-6909.60159
PM7_Dipole_Debye	11.98538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.266
PM7_LUMO_Energy_ev	2.249
PM7_COSMO_Area_square_ang	146.51
PM7_COSMO_Volue_cubic_ang	138.57
PM7_Electron_Affinity_ev	-2.249
PM7_Ionization_Energy_ev	5.266
PM7_Energy_Gap_ev	7.515
PM7_Global_Hardness_ev	3.7575
PM7_Global_Softness_ev	0.2661343978709248
PM7_Chemical_Potential_ev	-1.5085
PM7_Electronigativity_ev	1.5085
PM7_Back_Donation_Energy_ev	-0.939375
PM7_Electrophilicity_ev	0.3028040252827678
OPENEYE_Name	4-oxo-1,2,5-thiadiazole-3-carboxylate
SMILES	c1(c(=O)[nH]sn1)C(=O)[O-]
Canonical_SMILES	OC(=O)c1ns[nH]c1=O
InChI	1/C3H2N2O3S/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)/p-1/fC3HN2O3S/h5H/q-1
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:m/E:m/rA:10nCCCNNOOO-SH/rB:s1;s1;d1;s2;d3;d2;s3;s4s5;s5;/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;1.789,1.1056,0;
Duplicates	DB03162_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03162_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03162_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03162_t1.sdf