CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08083_t0 (7630)

Formula C₁₀H₈N₄O₂S₂

MW 280.32

InChIKey KGMVTZZDGKDTEU-VMIOWZCSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 3.1149

PSA 138.35

MR 68.1961

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.10465

PM7_Total_Energy_ev -3023.7528

PM7_Electronic_Energy_ev -18134.77645

PM7_Dipole_Debye 6.14042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.314

PM7_LUMO_Energy_ev -1.38

PM7_COSMO_Area_square_ang 268.01

PM7_COSMO_Volue_cubic_ang 285.46

PM7_Electron_Affinity_ev 1.38

PM7_Ionization_Energy_ev 9.314

PM7_Energy_Gap_ev 7.934

PM7_Global_Hardness_ev 3.967

PM7_Global_Softness_ev 0.25207965717166625

PM7_Chemical_Potential_ev -5.347

PM7_Electronigativity_ev 5.347

PM7_Back_Donation_Energy_ev -0.99175

PM7_Electrophilicity_ev 3.603530249558861

OPENEYE_Name 2-thiazol-4-yl-1~{H}-benzimidazole-5-sulfonamide

SMILES c1cc(cc2c1[nH]c(n2)c3cscn3)S(=O)(=O)N

Canonical_SMILES NS(=O)(=O)c1ccc2c(c1)nc([nH]2)c1cscn1

InChI 1/C10H8N4O2S2/c11-18(15,16)6-1-2-7-8(3-6)14-10(13-7)9-4-17-5-12-9/h1-5H,(H,13,14)(H2,11,15,16)/f/h13H,11H2

InChI_3D 1S/C10H8N4O2S2/c11-18(15,16)6-1-2-7-8(3-6)14-10(13-7)9-4-17-5-12-9/h1-5H,(H,13,14)(H2,11,15,16)

AuxInfo 1/1/N:2,1,3,4,5,8,7,6,9,10,14,11,13,12,15,16,17,18/E:(15,16)/F:m/E:m/CRV:18.6/rA:26nCCCCCCCCCCNNNNOOSSHHHHHHHH/rB:d1;;;;s3;s1d6;s2d3;d4;s9;d5s9;s6d10;s7s10;;;;s4s5;s8s14d15d16;s1;s2;s3;s4;s5;s13;s14;s14;/rC:.868,.5079,0;;.868,-1.5037,0;4.8746,.3048,0;5.8284,-1.0042,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;4.2858,-.5035,0;3.2858,-.5036,0;4.8755,-1.3129,0;2.6938,-1.3184,0;2.6938,.311,0;-1.7306,-2.0082,0;-1.3665,-.6417,0;-.3641,-2.3723,0;5.8274,.0002,0;-.8653,-1.507,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;4.7193,.78,0;6.2329,-1.2981,0;2.8483,.7865,0;-2.164,-1.7588,0;-1.7299,-2.5082,0;

Duplicates DB08083_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08083_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08083_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08083_t0.sdf

Formula	C₁₀H₈N₄O₂S₂
MW	280.32
InChIKey	KGMVTZZDGKDTEU-VMIOWZCSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	3.1149
PSA	138.35
MR	68.1961
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.10465
PM7_Total_Energy_ev	-3023.7528
PM7_Electronic_Energy_ev	-18134.77645
PM7_Dipole_Debye	6.14042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.314
PM7_LUMO_Energy_ev	-1.38
PM7_COSMO_Area_square_ang	268.01
PM7_COSMO_Volue_cubic_ang	285.46
PM7_Electron_Affinity_ev	1.38
PM7_Ionization_Energy_ev	9.314
PM7_Energy_Gap_ev	7.934
PM7_Global_Hardness_ev	3.967
PM7_Global_Softness_ev	0.25207965717166625
PM7_Chemical_Potential_ev	-5.347
PM7_Electronigativity_ev	5.347
PM7_Back_Donation_Energy_ev	-0.99175
PM7_Electrophilicity_ev	3.603530249558861
OPENEYE_Name	2-thiazol-4-yl-1~{H}-benzimidazole-5-sulfonamide
SMILES	c1cc(cc2c1[nH]c(n2)c3cscn3)S(=O)(=O)N
Canonical_SMILES	NS(=O)(=O)c1ccc2c(c1)nc([nH]2)c1cscn1
InChI	1/C10H8N4O2S2/c11-18(15,16)6-1-2-7-8(3-6)14-10(13-7)9-4-17-5-12-9/h1-5H,(H,13,14)(H2,11,15,16)/f/h13H,11H2
InChI_3D	1S/C10H8N4O2S2/c11-18(15,16)6-1-2-7-8(3-6)14-10(13-7)9-4-17-5-12-9/h1-5H,(H,13,14)(H2,11,15,16)
AuxInfo	1/1/N:2,1,3,4,5,8,7,6,9,10,14,11,13,12,15,16,17,18/E:(15,16)/F:m/E:m/CRV:18.6/rA:26nCCCCCCCCCCNNNNOOSSHHHHHHHH/rB:d1;;;;s3;s1d6;s2d3;d4;s9;d5s9;s6d10;s7s10;;;;s4s5;s8s14d15d16;s1;s2;s3;s4;s5;s13;s14;s14;/rC:.868,.5079,0;;.868,-1.5037,0;4.8746,.3048,0;5.8284,-1.0042,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;4.2858,-.5035,0;3.2858,-.5036,0;4.8755,-1.3129,0;2.6938,-1.3184,0;2.6938,.311,0;-1.7306,-2.0082,0;-1.3665,-.6417,0;-.3641,-2.3723,0;5.8274,.0002,0;-.8653,-1.507,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;4.7193,.78,0;6.2329,-1.2981,0;2.8483,.7865,0;-2.164,-1.7588,0;-1.7299,-2.5082,0;
Duplicates	DB08083_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08083_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08083_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08083_t0.sdf