CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186058 (2527881)

Formula C₁₆H₁₅N₃O₂S₃

MW 377.49

InChIKey DBOINMDJWGGAHF-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

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 4.45

logP 5.0934

PSA 133.87

MR 98.1967

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.47377

PM7_Total_Energy_ev -3845.48133

PM7_Electronic_Energy_ev -28047.37216

PM7_Dipole_Debye 8.1012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.034

PM7_LUMO_Energy_ev -1.807

PM7_COSMO_Area_square_ang 361.27

PM7_COSMO_Volue_cubic_ang 413.81

PM7_Electron_Affinity_ev 1.807

PM7_Ionization_Energy_ev 9.034

PM7_Energy_Gap_ev 7.227

PM7_Global_Hardness_ev 3.6135

PM7_Global_Softness_ev 0.2767400027674

PM7_Chemical_Potential_ev -5.4205

PM7_Electronigativity_ev 5.4205

PM7_Back_Donation_Energy_ev -0.903375

PM7_Electrophilicity_ev 4.065562508648125

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

SMILES c1ccc(cc1)CSc2nnc(s2)NS(=O)(=O)c3ccc(cc3)C

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)SCc1ccccc1

InChI 1/C16H15N3O2S3/c1-12-7-9-14(10-8-12)24(20,21)19-15-17-18-16(23-15)22-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,19)/f/h19H

InChI_3D 1S/C16H15N3O2S3/c1-12-7-9-14(10-8-12)24(20,21)19-15-17-18-16(23-15)22-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,19)

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,8,9,16,10,11,12,13,14,17,18,19,20,21,23,22,24/E:(3,4)(5,6)(7,8)(9,10)(20,21)/F:m/E:m/CRV:24.6/rA:39nCCCCCCCCCCCCCCCCNNNOOSSSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;s10;s11;d13;d14s17;s13;;;s13s14;s14s16;s12s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s19;/rC:-5.5502,-2.3761,0;-5.7613,-1.3986,0;-4.5999,-2.6875,0;-5.0146,-.7257,0;-3.8531,-2.0146,0;4.1402,-1.4027,0;2.9774,-2.6904,0;3.3941,-.729,0;2.2313,-2.0168,0;3.928,-2.38,0;-4.0567,-1.0302,0;2.4359,-1.0327,0;;-1.6198,0,0;4.6702,-3.0501,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;.9515,.3077,0;2.3639,.3797,0;1.0235,-1.1047,0;-.8125,.5908,0;-2.571,.3086,0;1.6937,-.3625,0;-5.9216,-2.7108,0;-6.2372,-1.245,0;-4.4964,-3.1767,0;-5.1202,-.237,0;-3.378,-2.1703,0;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;-3.6486,.0106,0;-2.9791,-.7322,0;1.0561,.7966,0;

Duplicates CHEMBL5186058

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186058.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186058.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186058.sdf

Formula	C₁₆H₁₅N₃O₂S₃
MW	377.49
InChIKey	DBOINMDJWGGAHF-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
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	4.45
logP	5.0934
PSA	133.87
MR	98.1967
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.47377
PM7_Total_Energy_ev	-3845.48133
PM7_Electronic_Energy_ev	-28047.37216
PM7_Dipole_Debye	8.1012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.034
PM7_LUMO_Energy_ev	-1.807
PM7_COSMO_Area_square_ang	361.27
PM7_COSMO_Volue_cubic_ang	413.81
PM7_Electron_Affinity_ev	1.807
PM7_Ionization_Energy_ev	9.034
PM7_Energy_Gap_ev	7.227
PM7_Global_Hardness_ev	3.6135
PM7_Global_Softness_ev	0.2767400027674
PM7_Chemical_Potential_ev	-5.4205
PM7_Electronigativity_ev	5.4205
PM7_Back_Donation_Energy_ev	-0.903375
PM7_Electrophilicity_ev	4.065562508648125
OPENEYE_Name	~{N}-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-benzenesulfonamide
SMILES	c1ccc(cc1)CSc2nnc(s2)NS(=O)(=O)c3ccc(cc3)C
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)SCc1ccccc1
InChI	1/C16H15N3O2S3/c1-12-7-9-14(10-8-12)24(20,21)19-15-17-18-16(23-15)22-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,19)/f/h19H
InChI_3D	1S/C16H15N3O2S3/c1-12-7-9-14(10-8-12)24(20,21)19-15-17-18-16(23-15)22-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,19)
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,8,9,16,10,11,12,13,14,17,18,19,20,21,23,22,24/E:(3,4)(5,6)(7,8)(9,10)(20,21)/F:m/E:m/CRV:24.6/rA:39nCCCCCCCCCCCCCCCCNNNOOSSSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;s10;s11;d13;d14s17;s13;;;s13s14;s14s16;s12s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s19;/rC:-5.5502,-2.3761,0;-5.7613,-1.3986,0;-4.5999,-2.6875,0;-5.0146,-.7257,0;-3.8531,-2.0146,0;4.1402,-1.4027,0;2.9774,-2.6904,0;3.3941,-.729,0;2.2313,-2.0168,0;3.928,-2.38,0;-4.0567,-1.0302,0;2.4359,-1.0327,0;;-1.6198,0,0;4.6702,-3.0501,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;.9515,.3077,0;2.3639,.3797,0;1.0235,-1.1047,0;-.8125,.5908,0;-2.571,.3086,0;1.6937,-.3625,0;-5.9216,-2.7108,0;-6.2372,-1.245,0;-4.4964,-3.1767,0;-5.1202,-.237,0;-3.378,-2.1703,0;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;-3.6486,.0106,0;-2.9791,-.7322,0;1.0561,.7966,0;
Duplicates	CHEMBL5186058
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186058.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186058.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186058.sdf