CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07632 (7113)

Formula C₈H₆ClN₃O₂S₂

MW 275.73

InChIKey PZVGOWIIHCUHAO-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 3.287

PSA 122.56

MR 61.3494

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.88359

PM7_Total_Energy_ev -2831.58245

PM7_Electronic_Energy_ev -15745.3275

PM7_Dipole_Debye 3.47012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.198

PM7_LUMO_Energy_ev -1.699

PM7_COSMO_Area_square_ang 252.25

PM7_COSMO_Volue_cubic_ang 268.46

PM7_Electron_Affinity_ev 1.699

PM7_Ionization_Energy_ev 10.198

PM7_Energy_Gap_ev 8.499

PM7_Global_Hardness_ev 4.2495

PM7_Global_Softness_ev 0.23532180256500765

PM7_Chemical_Potential_ev -5.9485

PM7_Electronigativity_ev 5.9485

PM7_Back_Donation_Energy_ev -1.062375

PM7_Electrophilicity_ev 4.163390075302977

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

SMILES c1ccc(c(c1)c2nnc(s2)S(=O)(=O)N)Cl

Canonical_SMILES Clc1ccccc1c1nnc(s1)S(=O)(=O)N

InChI 1/C8H6ClN3O2S2/c9-6-4-2-1-3-5(6)7-11-12-8(15-7)16(10,13)14/h1-4H,(H2,10,13,14)/f/h10H2

InChI_3D 1S/C8H6ClN3O2S2/c9-6-4-2-1-3-5(6)7-11-12-8(15-7)16(10,13)14/h1-4H,(H2,10,13,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,16,11,9,10,12,13,14,15/E:(13,14)/F:m/E:m/CRV:16.6/rA:22nCCCCCCCCNNNOOSSClHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;d7;d8s9;;;;s7s8;s8s11d12d13;s6;s1;s2;s3;s4;s11;s11;/rC:2.1105,1.599,0;2.8566,.9331,0;1.159,1.2912,0;2.6491,-.0504,0;.9515,.3077,0;1.6955,-.3681,0;;-1.6198,0,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-.8125,.5908,0;-2.571,.3086,0;1.4891,-1.3466,0;2.2137,2.0882,0;3.3317,1.0891,0;.7874,1.6258,0;3.0222,-.3833,0;-3.8936,.2825,0;-3.6263,1.1063,0;

Duplicates DB07632

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07632.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07632.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07632.sdf

Formula	C₈H₆ClN₃O₂S₂
MW	275.73
InChIKey	PZVGOWIIHCUHAO-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	3.287
PSA	122.56
MR	61.3494
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.88359
PM7_Total_Energy_ev	-2831.58245
PM7_Electronic_Energy_ev	-15745.3275
PM7_Dipole_Debye	3.47012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.198
PM7_LUMO_Energy_ev	-1.699
PM7_COSMO_Area_square_ang	252.25
PM7_COSMO_Volue_cubic_ang	268.46
PM7_Electron_Affinity_ev	1.699
PM7_Ionization_Energy_ev	10.198
PM7_Energy_Gap_ev	8.499
PM7_Global_Hardness_ev	4.2495
PM7_Global_Softness_ev	0.23532180256500765
PM7_Chemical_Potential_ev	-5.9485
PM7_Electronigativity_ev	5.9485
PM7_Back_Donation_Energy_ev	-1.062375
PM7_Electrophilicity_ev	4.163390075302977
OPENEYE_Name	5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide
SMILES	c1ccc(c(c1)c2nnc(s2)S(=O)(=O)N)Cl
Canonical_SMILES	Clc1ccccc1c1nnc(s1)S(=O)(=O)N
InChI	1/C8H6ClN3O2S2/c9-6-4-2-1-3-5(6)7-11-12-8(15-7)16(10,13)14/h1-4H,(H2,10,13,14)/f/h10H2
InChI_3D	1S/C8H6ClN3O2S2/c9-6-4-2-1-3-5(6)7-11-12-8(15-7)16(10,13)14/h1-4H,(H2,10,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,16,11,9,10,12,13,14,15/E:(13,14)/F:m/E:m/CRV:16.6/rA:22nCCCCCCCCNNNOOSSClHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;d7;d8s9;;;;s7s8;s8s11d12d13;s6;s1;s2;s3;s4;s11;s11;/rC:2.1105,1.599,0;2.8566,.9331,0;1.159,1.2912,0;2.6491,-.0504,0;.9515,.3077,0;1.6955,-.3681,0;;-1.6198,0,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-.8125,.5908,0;-2.571,.3086,0;1.4891,-1.3466,0;2.2137,2.0882,0;3.3317,1.0891,0;.7874,1.6258,0;3.0222,-.3833,0;-3.8936,.2825,0;-3.6263,1.1063,0;
Duplicates	DB07632
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07632.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07632.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07632.sdf