CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193869 (2536424)

Formula C₁₆H₁₅N₃O₃S₃

MW 393.49

InChIKey VZVHADBOZDFZGE-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.7936

PSA 143.1

MR 99.7227

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.44722

PM7_Total_Energy_ev -4140.32701

PM7_Electronic_Energy_ev -30350.06633

PM7_Dipole_Debye 7.60342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.03

PM7_LUMO_Energy_ev -1.802

PM7_COSMO_Area_square_ang 372.54

PM7_COSMO_Volue_cubic_ang 428.32

PM7_Electron_Affinity_ev 1.802

PM7_Ionization_Energy_ev 9.03

PM7_Energy_Gap_ev 7.228

PM7_Global_Hardness_ev 3.614

PM7_Global_Softness_ev 0.27670171555063644

PM7_Chemical_Potential_ev -5.416

PM7_Electronigativity_ev 5.416

PM7_Back_Donation_Energy_ev -0.9035

PM7_Electrophilicity_ev 4.0582534587714445

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

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

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)SCc1ccccc1

InChI 1/C16H15N3O3S3/c1-22-13-7-9-14(10-8-13)25(20,21)19-15-17-18-16(24-15)23-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,17,19)/f/h19H

InChI_3D 1S/C16H15N3O3S3/c1-22-13-7-9-14(10-8-13)25(20,21)19-15-17-18-16(24-15)23-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,17,19)

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,8,9,16,10,11,12,13,14,17,18,19,20,21,22,24,23,25/E:(3,4)(5,6)(7,8)(9,10)(20,21)/F:m/E:m/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCNNNOOOSSSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s10;d13;d14s17;s13;;;s11s15;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;.8384,3.9243,0;2.535,3.5612,0;.628,2.9414,0;2.3246,2.5783,0;-4.0567,-1.0302,0;1.7908,4.2293,0;1.3701,2.2634,0;;-1.6198,0,0;2.9516,5.5148,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;.9515,.3077,0;2.1386,1.0763,0;.1829,1.4948,0;2.0001,5.2071,0;-.8125,.5908,0;-2.571,.3086,0;1.1608,1.2855,0;-5.9216,-2.7108,0;-6.2372,-1.245,0;-4.4964,-3.1767,0;-5.1202,-.237,0;-3.378,-2.1703,0;.4678,4.26,0;3.0105,3.7158,0;.1518,2.789,0;2.6967,2.2443,0;3.1054,5.0391,0;2.7977,5.9906,0;3.4273,5.6687,0;-3.6486,.0106,0;-2.9791,-.7322,0;1.3226,-.0274,0;

Duplicates CHEMBL5193869

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193869.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193869.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193869.sdf

Formula	C₁₆H₁₅N₃O₃S₃
MW	393.49
InChIKey	VZVHADBOZDFZGE-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.7936
PSA	143.1
MR	99.7227
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.44722
PM7_Total_Energy_ev	-4140.32701
PM7_Electronic_Energy_ev	-30350.06633
PM7_Dipole_Debye	7.60342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.03
PM7_LUMO_Energy_ev	-1.802
PM7_COSMO_Area_square_ang	372.54
PM7_COSMO_Volue_cubic_ang	428.32
PM7_Electron_Affinity_ev	1.802
PM7_Ionization_Energy_ev	9.03
PM7_Energy_Gap_ev	7.228
PM7_Global_Hardness_ev	3.614
PM7_Global_Softness_ev	0.27670171555063644
PM7_Chemical_Potential_ev	-5.416
PM7_Electronigativity_ev	5.416
PM7_Back_Donation_Energy_ev	-0.9035
PM7_Electrophilicity_ev	4.0582534587714445
OPENEYE_Name	~{N}-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-benzenesulfonamide
SMILES	c1ccc(cc1)CSc2nnc(s2)NS(=O)(=O)c3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)SCc1ccccc1
InChI	1/C16H15N3O3S3/c1-22-13-7-9-14(10-8-13)25(20,21)19-15-17-18-16(24-15)23-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,17,19)/f/h19H
InChI_3D	1S/C16H15N3O3S3/c1-22-13-7-9-14(10-8-13)25(20,21)19-15-17-18-16(24-15)23-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,17,19)
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,8,9,16,10,11,12,13,14,17,18,19,20,21,22,24,23,25/E:(3,4)(5,6)(7,8)(9,10)(20,21)/F:m/E:m/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCNNNOOOSSSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s10;d13;d14s17;s13;;;s11s15;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;.8384,3.9243,0;2.535,3.5612,0;.628,2.9414,0;2.3246,2.5783,0;-4.0567,-1.0302,0;1.7908,4.2293,0;1.3701,2.2634,0;;-1.6198,0,0;2.9516,5.5148,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;.9515,.3077,0;2.1386,1.0763,0;.1829,1.4948,0;2.0001,5.2071,0;-.8125,.5908,0;-2.571,.3086,0;1.1608,1.2855,0;-5.9216,-2.7108,0;-6.2372,-1.245,0;-4.4964,-3.1767,0;-5.1202,-.237,0;-3.378,-2.1703,0;.4678,4.26,0;3.0105,3.7158,0;.1518,2.789,0;2.6967,2.2443,0;3.1054,5.0391,0;2.7977,5.9906,0;3.4273,5.6687,0;-3.6486,.0106,0;-2.9791,-.7322,0;1.3226,-.0274,0;
Duplicates	CHEMBL5193869
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193869.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193869.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193869.sdf