CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186092 (2527922)

Formula C₁₅H₁₃N₃O₂S₃

MW 363.47

InChIKey QDLHHLUMDQDZDV-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.785

PSA 133.87

MR 93.2307

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.85013

PM7_Total_Energy_ev -3695.3032

PM7_Electronic_Energy_ev -25989.89672

PM7_Dipole_Debye 7.62257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -1.843

PM7_COSMO_Area_square_ang 343.61

PM7_COSMO_Volue_cubic_ang 395.52

PM7_Electron_Affinity_ev 1.843

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 7.216

PM7_Global_Hardness_ev 3.608

PM7_Global_Softness_ev 0.2771618625277162

PM7_Chemical_Potential_ev -5.451

PM7_Electronigativity_ev 5.451

PM7_Back_Donation_Energy_ev -0.902

PM7_Electrophilicity_ev 4.117710781596452

OPENEYE_Name ~{N}-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

SMILES c1ccc(cc1)CSc2nnc(s2)NS(=O)(=O)c3ccccc3

Canonical_SMILES O=S(=O)(c1ccccc1)Nc1nnc(s1)SCc1ccccc1

InChI 1/C15H13N3O2S3/c19-23(20,13-9-5-2-6-10-13)18-14-16-17-15(22-14)21-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,16,18)/f/h18H

InChI_3D 1S/C15H13N3O2S3/c19-23(20,13-9-5-2-6-10-13)18-14-16-17-15(22-14)21-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,16,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,15,11,12,13,14,16,17,18,19,20,22,21,23/E:(3,4)(5,6)(7,8)(9,10)(19,20)/F:m/E:m/CRV:23.6/rA:36nCCCCCCCCCCCCCCCNNNOOSSSHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;d13;d14s16;s13;;;s13s14;s14s15;s12s18d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s18;/rC:-5.5502,-2.3761,0;1.7908,4.2293,0;-5.7613,-1.3986,0;-4.5999,-2.6875,0;2.535,3.5612,0;.8384,3.9243,0;-5.0146,-.7257,0;-3.8531,-2.0146,0;2.3246,2.5783,0;.628,2.9414,0;-4.0567,-1.0302,0;1.3701,2.2634,0;;-1.6198,0,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;.9515,.3077,0;2.1386,1.0763,0;.1829,1.4948,0;-.8125,.5908,0;-2.571,.3086,0;1.1608,1.2855,0;-5.9216,-2.7108,0;1.8954,4.7182,0;-6.2372,-1.245,0;-4.4964,-3.1767,0;3.0105,3.7158,0;.4678,4.26,0;-5.1202,-.237,0;-3.378,-2.1703,0;2.6967,2.2443,0;.1518,2.789,0;-3.6486,.0106,0;-2.9791,-.7322,0;1.3226,-.0274,0;

Duplicates CHEMBL5186092

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186092.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186092.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186092.sdf

Formula	C₁₅H₁₃N₃O₂S₃
MW	363.47
InChIKey	QDLHHLUMDQDZDV-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.785
PSA	133.87
MR	93.2307
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.85013
PM7_Total_Energy_ev	-3695.3032
PM7_Electronic_Energy_ev	-25989.89672
PM7_Dipole_Debye	7.62257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-1.843
PM7_COSMO_Area_square_ang	343.61
PM7_COSMO_Volue_cubic_ang	395.52
PM7_Electron_Affinity_ev	1.843
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	7.216
PM7_Global_Hardness_ev	3.608
PM7_Global_Softness_ev	0.2771618625277162
PM7_Chemical_Potential_ev	-5.451
PM7_Electronigativity_ev	5.451
PM7_Back_Donation_Energy_ev	-0.902
PM7_Electrophilicity_ev	4.117710781596452
OPENEYE_Name	~{N}-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILES	c1ccc(cc1)CSc2nnc(s2)NS(=O)(=O)c3ccccc3
Canonical_SMILES	O=S(=O)(c1ccccc1)Nc1nnc(s1)SCc1ccccc1
InChI	1/C15H13N3O2S3/c19-23(20,13-9-5-2-6-10-13)18-14-16-17-15(22-14)21-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,16,18)/f/h18H
InChI_3D	1S/C15H13N3O2S3/c19-23(20,13-9-5-2-6-10-13)18-14-16-17-15(22-14)21-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,16,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,15,11,12,13,14,16,17,18,19,20,22,21,23/E:(3,4)(5,6)(7,8)(9,10)(19,20)/F:m/E:m/CRV:23.6/rA:36nCCCCCCCCCCCCCCCNNNOOSSSHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;d13;d14s16;s13;;;s13s14;s14s15;s12s18d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s18;/rC:-5.5502,-2.3761,0;1.7908,4.2293,0;-5.7613,-1.3986,0;-4.5999,-2.6875,0;2.535,3.5612,0;.8384,3.9243,0;-5.0146,-.7257,0;-3.8531,-2.0146,0;2.3246,2.5783,0;.628,2.9414,0;-4.0567,-1.0302,0;1.3701,2.2634,0;;-1.6198,0,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;.9515,.3077,0;2.1386,1.0763,0;.1829,1.4948,0;-.8125,.5908,0;-2.571,.3086,0;1.1608,1.2855,0;-5.9216,-2.7108,0;1.8954,4.7182,0;-6.2372,-1.245,0;-4.4964,-3.1767,0;3.0105,3.7158,0;.4678,4.26,0;-5.1202,-.237,0;-3.378,-2.1703,0;2.6967,2.2443,0;.1518,2.789,0;-3.6486,.0106,0;-2.9791,-.7322,0;1.3226,-.0274,0;
Duplicates	CHEMBL5186092
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186092.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186092.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186092.sdf