CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108380 (8952)

Formula C₉H₁₀N₄O₄S₃

MW 334.38

InChIKey FNICBGZPBTURDA-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 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 1.09

logP 3.2296

PSA 177.11

MR 72.9831

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.06193

PM7_Total_Energy_ev -3694.73519

PM7_Electronic_Energy_ev -24141.09788

PM7_Dipole_Debye 6.28559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.276

PM7_LUMO_Energy_ev -2.107

PM7_COSMO_Area_square_ang 289.46

PM7_COSMO_Volue_cubic_ang 332.96

PM7_Electron_Affinity_ev 2.107

PM7_Ionization_Energy_ev 10.276

PM7_Energy_Gap_ev 8.169

PM7_Global_Hardness_ev 4.0845

PM7_Global_Softness_ev 0.24482800832415227

PM7_Chemical_Potential_ev -6.1915

PM7_Electronigativity_ev 6.1915

PM7_Back_Donation_Energy_ev -1.021125

PM7_Electrophilicity_ev 4.692700728363325

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

SMILES c1cc(ccc1C)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(=O)(=O)N

InChI 1/C9H10N4O4S3/c1-6-2-4-7(5-3-6)20(16,17)13-8-11-12-9(18-8)19(10,14)15/h2-5H,1H3,(H,11,13)(H2,10,14,15)/f/h13H,10H2

InChI_3D 1S/C9H10N4O4S3/c1-6-2-4-7(5-3-6)20(16,17)13-8-11-12-9(18-8)19(10,14)15/h2-5H,1H3,(H,11,13)(H2,10,14,15)

AuxInfo 1/1/N:9,1,2,3,4,5,6,7,8,12,10,11,13,16,17,14,15,18,20,19/E:(2,3)(4,5)(14,15)(16,17)/F:m/E:m/CRV:19.6,20.6/rA:30nCCCCCCCCCNNNNOOOOSSSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;d7;d8s10;;s7;;;;;s7s8;s6s13d14d15;s8s12d16d17;s1;s2;s3;s4;s9;s9;s9;s12;s12;s13;/rC:4.1402,-1.4027,0;2.9774,-2.6904,0;3.3941,-.729,0;2.2313,-2.0168,0;3.928,-2.38,0;2.4359,-1.0327,0;;-1.6198,0,0;4.6702,-3.0501,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;2.3639,.3797,0;1.0235,-1.1047,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-.8125,.5908,0;1.6937,-.3625,0;-2.571,.3086,0;4.6161,-1.2495,0;2.8735,-3.1795,0;3.5002,-.2404,0;1.7561,-2.172,0;4.3352,-3.4212,0;5.0053,-2.679,0;5.0413,-3.3852,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.0561,.7966,0;

Duplicates CHEMBL108380

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108380.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108380.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108380.sdf

Formula	C₉H₁₀N₄O₄S₃
MW	334.38
InChIKey	FNICBGZPBTURDA-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	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	1.09
logP	3.2296
PSA	177.11
MR	72.9831
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.06193
PM7_Total_Energy_ev	-3694.73519
PM7_Electronic_Energy_ev	-24141.09788
PM7_Dipole_Debye	6.28559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.276
PM7_LUMO_Energy_ev	-2.107
PM7_COSMO_Area_square_ang	289.46
PM7_COSMO_Volue_cubic_ang	332.96
PM7_Electron_Affinity_ev	2.107
PM7_Ionization_Energy_ev	10.276
PM7_Energy_Gap_ev	8.169
PM7_Global_Hardness_ev	4.0845
PM7_Global_Softness_ev	0.24482800832415227
PM7_Chemical_Potential_ev	-6.1915
PM7_Electronigativity_ev	6.1915
PM7_Back_Donation_Energy_ev	-1.021125
PM7_Electrophilicity_ev	4.692700728363325
OPENEYE_Name	5-(p-tolylsulfonylamino)-1,3,4-thiadiazole-2-sulfonamide
SMILES	c1cc(ccc1C)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(=O)(=O)N
InChI	1/C9H10N4O4S3/c1-6-2-4-7(5-3-6)20(16,17)13-8-11-12-9(18-8)19(10,14)15/h2-5H,1H3,(H,11,13)(H2,10,14,15)/f/h13H,10H2
InChI_3D	1S/C9H10N4O4S3/c1-6-2-4-7(5-3-6)20(16,17)13-8-11-12-9(18-8)19(10,14)15/h2-5H,1H3,(H,11,13)(H2,10,14,15)
AuxInfo	1/1/N:9,1,2,3,4,5,6,7,8,12,10,11,13,16,17,14,15,18,20,19/E:(2,3)(4,5)(14,15)(16,17)/F:m/E:m/CRV:19.6,20.6/rA:30nCCCCCCCCCNNNNOOOOSSSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;d7;d8s10;;s7;;;;;s7s8;s6s13d14d15;s8s12d16d17;s1;s2;s3;s4;s9;s9;s9;s12;s12;s13;/rC:4.1402,-1.4027,0;2.9774,-2.6904,0;3.3941,-.729,0;2.2313,-2.0168,0;3.928,-2.38,0;2.4359,-1.0327,0;;-1.6198,0,0;4.6702,-3.0501,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;2.3639,.3797,0;1.0235,-1.1047,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-.8125,.5908,0;1.6937,-.3625,0;-2.571,.3086,0;4.6161,-1.2495,0;2.8735,-3.1795,0;3.5002,-.2404,0;1.7561,-2.172,0;4.3352,-3.4212,0;5.0053,-2.679,0;5.0413,-3.3852,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.0561,.7966,0;
Duplicates	CHEMBL108380
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108380.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108380.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108380.sdf