CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13659 (11431)

Formula C₈H₅N₃O₃S₂

MW 255.27

InChIKey ZLOXYEZYWCTXHU-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.9613

PSA 144.29

MR 63.0272

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.52844

PM7_Total_Energy_ev -2843.81557

PM7_Electronic_Energy_ev -15113.04293

PM7_Dipole_Debye 7.59273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.721

PM7_LUMO_Energy_ev -1.921

PM7_COSMO_Area_square_ang 245.16

PM7_COSMO_Volue_cubic_ang 253.6

PM7_Electron_Affinity_ev 1.921

PM7_Ionization_Energy_ev 9.721

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -5.821

PM7_Electronigativity_ev 5.821

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 4.3441078205128205

OPENEYE_Name ~{N}-(5-nitrothiazol-2-yl)thiophene-2-carboxamide

SMILES c1cc(sc1)C(=O)Nc2ncc(s2)N(=O)=O

Canonical_SMILES O=C(c1cccs1)Nc1ncc(s1)N(=O)=O

InChI 1/C8H5N3O3S2/c12-7(5-2-1-3-15-5)10-8-9-4-6(16-8)11(13)14/h1-4H,(H,9,10,12)/f/h10H

InChI_3D 1S/C8H5N3O3S2/c12-7(5-2-1-3-15-5)10-8-9-4-6(16-8)11(13)14/h1-4H,(H,9,10,12)

AuxInfo 1/1/N:1,2,4,3,5,6,8,7,9,10,11,12,13,14,15,16/E:(13,14)/F:m/E:m/CRV:11.5/rA:21nCCCCCCCCNNNOOOSSHHHHH/rB:s1;;d1;d2;d3;;s5;s3d7;s7s8;s6;d8;d11;d11;s4s5;s6s7;s1;s2;s3;s4;s10;/rC:4.7385,3.4972,0;3.737,3.4971,0;;5.045,2.5454,0;3.4252,2.5453,0;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;1.0014,0,0;2.2646,1.2597,0;-1.2577,1.2606,0;1.7315,2.9076,0;-2.0006,.5911,0;-1.466,2.2386,0;4.2378,1.9545,0;.5007,1.5426,0;5.0329,3.9013,0;3.4435,3.9019,0;-.2944,-.4041,0;5.5206,2.3911,0;2.6357,.9246,0;

Duplicates DB13659

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13659.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13659.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13659.sdf

Formula	C₈H₅N₃O₃S₂
MW	255.27
InChIKey	ZLOXYEZYWCTXHU-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.9613
PSA	144.29
MR	63.0272
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.52844
PM7_Total_Energy_ev	-2843.81557
PM7_Electronic_Energy_ev	-15113.04293
PM7_Dipole_Debye	7.59273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.721
PM7_LUMO_Energy_ev	-1.921
PM7_COSMO_Area_square_ang	245.16
PM7_COSMO_Volue_cubic_ang	253.6
PM7_Electron_Affinity_ev	1.921
PM7_Ionization_Energy_ev	9.721
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-5.821
PM7_Electronigativity_ev	5.821
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	4.3441078205128205
OPENEYE_Name	~{N}-(5-nitrothiazol-2-yl)thiophene-2-carboxamide
SMILES	c1cc(sc1)C(=O)Nc2ncc(s2)N(=O)=O
Canonical_SMILES	O=C(c1cccs1)Nc1ncc(s1)N(=O)=O
InChI	1/C8H5N3O3S2/c12-7(5-2-1-3-15-5)10-8-9-4-6(16-8)11(13)14/h1-4H,(H,9,10,12)/f/h10H
InChI_3D	1S/C8H5N3O3S2/c12-7(5-2-1-3-15-5)10-8-9-4-6(16-8)11(13)14/h1-4H,(H,9,10,12)
AuxInfo	1/1/N:1,2,4,3,5,6,8,7,9,10,11,12,13,14,15,16/E:(13,14)/F:m/E:m/CRV:11.5/rA:21nCCCCCCCCNNNOOOSSHHHHH/rB:s1;;d1;d2;d3;;s5;s3d7;s7s8;s6;d8;d11;d11;s4s5;s6s7;s1;s2;s3;s4;s10;/rC:4.7385,3.4972,0;3.737,3.4971,0;;5.045,2.5454,0;3.4252,2.5453,0;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;1.0014,0,0;2.2646,1.2597,0;-1.2577,1.2606,0;1.7315,2.9076,0;-2.0006,.5911,0;-1.466,2.2386,0;4.2378,1.9545,0;.5007,1.5426,0;5.0329,3.9013,0;3.4435,3.9019,0;-.2944,-.4041,0;5.5206,2.3911,0;2.6357,.9246,0;
Duplicates	DB13659
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13659.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13659.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13659.sdf