CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08083_t1 (7631)

Formula C₁₀H₈N₄O₂S₂

MW 280.32

InChIKey KGMVTZZDGKDTEU-CBSFVCJONA-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 34.28403

PM7_Total_Energy_ev -3023.35661

PM7_Electronic_Energy_ev -18096.64567

PM7_Dipole_Debye 6.2639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.393

PM7_LUMO_Energy_ev -1.503

PM7_COSMO_Area_square_ang 268.66

PM7_COSMO_Volue_cubic_ang 286.36

PM7_Electron_Affinity_ev 1.503

PM7_Ionization_Energy_ev 9.393

PM7_Energy_Gap_ev 7.89

PM7_Global_Hardness_ev 3.945

PM7_Global_Softness_ev 0.2534854245880862

PM7_Chemical_Potential_ev -5.448

PM7_Electronigativity_ev 5.448

PM7_Back_Donation_Energy_ev -0.98625

PM7_Electrophilicity_ev 3.761812927756654

OPENEYE_Name 2-thiazol-4-yl-3~{H}-benzimidazole-5-sulfonamide

SMILES c1cc(cc2c1nc([nH]2)c3cscn3)S(=O)(=O)N

Canonical_SMILES NS(=O)(=O)c1ccc2c(c1)[nH]c(n2)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/h14H,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;s6s10;s7d10;;;;s4s5;s8s14d15d16;s1;s2;s3;s4;s5;s12;s14;s14;/rC:.868,-.4979,0;;.868,1.5137,0;4.8746,1.3106,0;5.8284,.0016,0;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;4.2858,.5023,0;3.2858,.5022,0;4.8755,-.3071,0;2.6938,1.3168,0;2.6938,-.3126,0;-1.735,2.0008,0;-.37,2.3708,0;-1.365,.6358,0;5.8274,1.006,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.7193,1.7858,0;6.2329,-.2923,0;2.8483,1.7923,0;-1.7364,2.5008,0;-2.1672,1.7495,0;

Duplicates DB08083_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08083_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08083_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08083_t1.sdf

Formula	C₁₀H₈N₄O₂S₂
MW	280.32
InChIKey	KGMVTZZDGKDTEU-CBSFVCJONA-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	34.28403
PM7_Total_Energy_ev	-3023.35661
PM7_Electronic_Energy_ev	-18096.64567
PM7_Dipole_Debye	6.2639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.393
PM7_LUMO_Energy_ev	-1.503
PM7_COSMO_Area_square_ang	268.66
PM7_COSMO_Volue_cubic_ang	286.36
PM7_Electron_Affinity_ev	1.503
PM7_Ionization_Energy_ev	9.393
PM7_Energy_Gap_ev	7.89
PM7_Global_Hardness_ev	3.945
PM7_Global_Softness_ev	0.2534854245880862
PM7_Chemical_Potential_ev	-5.448
PM7_Electronigativity_ev	5.448
PM7_Back_Donation_Energy_ev	-0.98625
PM7_Electrophilicity_ev	3.761812927756654
OPENEYE_Name	2-thiazol-4-yl-3~{H}-benzimidazole-5-sulfonamide
SMILES	c1cc(cc2c1nc([nH]2)c3cscn3)S(=O)(=O)N
Canonical_SMILES	NS(=O)(=O)c1ccc2c(c1)[nH]c(n2)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/h14H,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;s6s10;s7d10;;;;s4s5;s8s14d15d16;s1;s2;s3;s4;s5;s12;s14;s14;/rC:.868,-.4979,0;;.868,1.5137,0;4.8746,1.3106,0;5.8284,.0016,0;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;4.2858,.5023,0;3.2858,.5022,0;4.8755,-.3071,0;2.6938,1.3168,0;2.6938,-.3126,0;-1.735,2.0008,0;-.37,2.3708,0;-1.365,.6358,0;5.8274,1.006,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.7193,1.7858,0;6.2329,-.2923,0;2.8483,1.7923,0;-1.7364,2.5008,0;-2.1672,1.7495,0;
Duplicates	DB08083_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08083_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08083_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08083_t1.sdf