CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07050 (6400)

Formula C₈H₈N₄O₄S₃

MW 320.36

InChIKey PWDGTQXZLNDOKS-TVNKGWMHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 2.9212

PSA 177.11

MR 68.0171

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.6135

PM7_Total_Energy_ev -3544.55424

PM7_Electronic_Energy_ev -22200.37818

PM7_Dipole_Debye 5.67714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.458

PM7_LUMO_Energy_ev -2.146

PM7_COSMO_Area_square_ang 271.42

PM7_COSMO_Volue_cubic_ang 314.13

PM7_Electron_Affinity_ev 2.146

PM7_Ionization_Energy_ev 10.458

PM7_Energy_Gap_ev 8.312

PM7_Global_Hardness_ev 4.156

PM7_Global_Softness_ev 0.24061597690086622

PM7_Chemical_Potential_ev -6.302

PM7_Electronigativity_ev 6.302

PM7_Back_Donation_Energy_ev -1.039

PM7_Electrophilicity_ev 4.778056304138595

OPENEYE_Name 5-(benzenesulfonamido)-1,3,4-thiadiazole-2-sulfonamide

SMILES c1ccc(cc1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N

Canonical_SMILES O=S(=O)(c1ccccc1)Nc1nnc(s1)S(=O)(=O)N

InChI 1/C8H8N4O4S3/c9-18(13,14)8-11-10-7(17-8)12-19(15,16)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H2,9,13,14)/f/h12H,9H2

InChI_3D 1S/C8H8N4O4S3/c9-18(13,14)8-11-10-7(17-8)12-19(15,16)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H2,9,13,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,9,10,12,15,16,13,14,17,19,18/E:(2,3)(4,5)(13,14)(15,16)/F:m/E:m/CRV:18.6,19.6/rA:27nCCCCCCCCNNNNOOOOSSSHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8s9;;s7;;;;;s7s8;s6s12d13d14;s8s11d15d16;s1;s2;s3;s4;s5;s11;s11;s12;/rC:1.7908,4.2293,0;2.535,3.5612,0;.8384,3.9243,0;2.3246,2.5783,0;.628,2.9414,0;1.3701,2.2634,0;;-1.6198,0,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;2.1386,1.0763,0;.1829,1.4948,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-.8125,.5908,0;1.1608,1.2855,0;-2.571,.3086,0;1.8954,4.7182,0;3.0105,3.7158,0;.4678,4.26,0;2.6967,2.2443,0;.1518,2.789,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.3226,-.0274,0;

Duplicates DB07050

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07050.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07050.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07050.sdf

Formula	C₈H₈N₄O₄S₃
MW	320.36
InChIKey	PWDGTQXZLNDOKS-TVNKGWMHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	2.9212
PSA	177.11
MR	68.0171
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.6135
PM7_Total_Energy_ev	-3544.55424
PM7_Electronic_Energy_ev	-22200.37818
PM7_Dipole_Debye	5.67714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.458
PM7_LUMO_Energy_ev	-2.146
PM7_COSMO_Area_square_ang	271.42
PM7_COSMO_Volue_cubic_ang	314.13
PM7_Electron_Affinity_ev	2.146
PM7_Ionization_Energy_ev	10.458
PM7_Energy_Gap_ev	8.312
PM7_Global_Hardness_ev	4.156
PM7_Global_Softness_ev	0.24061597690086622
PM7_Chemical_Potential_ev	-6.302
PM7_Electronigativity_ev	6.302
PM7_Back_Donation_Energy_ev	-1.039
PM7_Electrophilicity_ev	4.778056304138595
OPENEYE_Name	5-(benzenesulfonamido)-1,3,4-thiadiazole-2-sulfonamide
SMILES	c1ccc(cc1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N
Canonical_SMILES	O=S(=O)(c1ccccc1)Nc1nnc(s1)S(=O)(=O)N
InChI	1/C8H8N4O4S3/c9-18(13,14)8-11-10-7(17-8)12-19(15,16)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H2,9,13,14)/f/h12H,9H2
InChI_3D	1S/C8H8N4O4S3/c9-18(13,14)8-11-10-7(17-8)12-19(15,16)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H2,9,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,9,10,12,15,16,13,14,17,19,18/E:(2,3)(4,5)(13,14)(15,16)/F:m/E:m/CRV:18.6,19.6/rA:27nCCCCCCCCNNNNOOOOSSSHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8s9;;s7;;;;;s7s8;s6s12d13d14;s8s11d15d16;s1;s2;s3;s4;s5;s11;s11;s12;/rC:1.7908,4.2293,0;2.535,3.5612,0;.8384,3.9243,0;2.3246,2.5783,0;.628,2.9414,0;1.3701,2.2634,0;;-1.6198,0,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;2.1386,1.0763,0;.1829,1.4948,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-.8125,.5908,0;1.1608,1.2855,0;-2.571,.3086,0;1.8954,4.7182,0;3.0105,3.7158,0;.4678,4.26,0;2.6967,2.2443,0;.1518,2.789,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.3226,-.0274,0;
Duplicates	DB07050
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07050.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07050.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07050.sdf