CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108982 (9618)

Formula C₉H₁₀N₄O₄S₃

MW 334.38

InChIKey CYPRFFCTABNEJY-GLQJTRGQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

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 0.85

logP 3.0623

PSA 177.11

MR 73.6601

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.71139

PM7_Total_Energy_ev -3694.70693

PM7_Electronic_Energy_ev -23282.56492

PM7_Dipole_Debye 2.09736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.781

PM7_LUMO_Energy_ev -2.092

PM7_COSMO_Area_square_ang 301.59

PM7_COSMO_Volue_cubic_ang 331.79

PM7_Electron_Affinity_ev 2.092

PM7_Ionization_Energy_ev 9.781

PM7_Energy_Gap_ev 7.689

PM7_Global_Hardness_ev 3.8445

PM7_Global_Softness_ev 0.2601118480946807

PM7_Chemical_Potential_ev -5.9365

PM7_Electronigativity_ev 5.9365

PM7_Back_Donation_Energy_ev -0.961125

PM7_Electrophilicity_ev 4.583435069579919

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

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

Canonical_SMILES O=S(=O)(Cc1ccccc1)Nc1nnc(s1)S(=O)(=O)N

InChI 1/C9H10N4O4S3/c10-20(16,17)9-12-11-8(18-9)13-19(14,15)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,13)(H2,10,16,17)/f/h13H,10H2

InChI_3D 1S/C9H10N4O4S3/c10-20(16,17)9-12-11-8(18-9)13-19(14,15)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,13)(H2,10,16,17)

AuxInfo 1/1/N:1,2,3,4,5,9,6,7,8,12,10,11,13,16,17,14,15,18,20,19/E:(2,3)(4,5)(14,15)(16,17)/F:m/E:m/CRV:19.6,20.6/rA:30nCCCCCCCCCNNNNOOOOSSSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;d7;d8s10;;s7;;;;;s7s8;s8s12d14d15;s9s13d16d17;s1;s2;s3;s4;s5;s9;s9;s12;s12;s13;/rC:2.0001,5.2071,0;2.7442,4.5391,0;1.0477,4.9022,0;2.5339,3.5562,0;.8373,3.9193,0;1.5793,3.2412,0;;-1.6198,0,0;1.3701,2.2634,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;-2.8796,-.6426,0;-2.2624,1.2598,0;2.1386,1.0763,0;.1829,1.4948,0;-.8125,.5908,0;-2.571,.3086,0;1.1608,1.2855,0;2.1047,5.6961,0;3.2198,4.6936,0;.6771,5.2378,0;2.906,3.2222,0;.3611,3.7668,0;1.859,2.1588,0;.8811,2.368,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.3226,-.0274,0;

Duplicates CHEMBL108982

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108982.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108982.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108982.sdf

Formula	C₉H₁₀N₄O₄S₃
MW	334.38
InChIKey	CYPRFFCTABNEJY-GLQJTRGQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
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	0.85
logP	3.0623
PSA	177.11
MR	73.6601
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.71139
PM7_Total_Energy_ev	-3694.70693
PM7_Electronic_Energy_ev	-23282.56492
PM7_Dipole_Debye	2.09736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.781
PM7_LUMO_Energy_ev	-2.092
PM7_COSMO_Area_square_ang	301.59
PM7_COSMO_Volue_cubic_ang	331.79
PM7_Electron_Affinity_ev	2.092
PM7_Ionization_Energy_ev	9.781
PM7_Energy_Gap_ev	7.689
PM7_Global_Hardness_ev	3.8445
PM7_Global_Softness_ev	0.2601118480946807
PM7_Chemical_Potential_ev	-5.9365
PM7_Electronigativity_ev	5.9365
PM7_Back_Donation_Energy_ev	-0.961125
PM7_Electrophilicity_ev	4.583435069579919
OPENEYE_Name	5-(benzylsulfonylamino)-1,3,4-thiadiazole-2-sulfonamide
SMILES	c1ccc(cc1)CS(=O)(=O)Nc2nnc(s2)S(=O)(=O)N
Canonical_SMILES	O=S(=O)(Cc1ccccc1)Nc1nnc(s1)S(=O)(=O)N
InChI	1/C9H10N4O4S3/c10-20(16,17)9-12-11-8(18-9)13-19(14,15)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,13)(H2,10,16,17)/f/h13H,10H2
InChI_3D	1S/C9H10N4O4S3/c10-20(16,17)9-12-11-8(18-9)13-19(14,15)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,13)(H2,10,16,17)
AuxInfo	1/1/N:1,2,3,4,5,9,6,7,8,12,10,11,13,16,17,14,15,18,20,19/E:(2,3)(4,5)(14,15)(16,17)/F:m/E:m/CRV:19.6,20.6/rA:30nCCCCCCCCCNNNNOOOOSSSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;d7;d8s10;;s7;;;;;s7s8;s8s12d14d15;s9s13d16d17;s1;s2;s3;s4;s5;s9;s9;s12;s12;s13;/rC:2.0001,5.2071,0;2.7442,4.5391,0;1.0477,4.9022,0;2.5339,3.5562,0;.8373,3.9193,0;1.5793,3.2412,0;;-1.6198,0,0;1.3701,2.2634,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;-2.8796,-.6426,0;-2.2624,1.2598,0;2.1386,1.0763,0;.1829,1.4948,0;-.8125,.5908,0;-2.571,.3086,0;1.1608,1.2855,0;2.1047,5.6961,0;3.2198,4.6936,0;.6771,5.2378,0;2.906,3.2222,0;.3611,3.7668,0;1.859,2.1588,0;.8811,2.368,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.3226,-.0274,0;
Duplicates	CHEMBL108982
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108982.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108982.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108982.sdf