CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01144 (1340)

Formula C₆H₆Cl₂N₂O₄S₂

MW 305.15

InChIKey GJQPMPFPNINLKP-IUIWLCSJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.35

logP 3.8504

PSA 137.08

MR 58.4508

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.93029

PM7_Total_Energy_ev -3258.48766

PM7_Electronic_Energy_ev -18213.03494

PM7_Dipole_Debye 4.24984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.51

PM7_LUMO_Energy_ev -1.65

PM7_COSMO_Area_square_ang 251.35

PM7_COSMO_Volue_cubic_ang 273.11

PM7_Electron_Affinity_ev 1.65

PM7_Ionization_Energy_ev 10.51

PM7_Energy_Gap_ev 8.86

PM7_Global_Hardness_ev 4.43

PM7_Global_Softness_ev 0.22573363431151242

PM7_Chemical_Potential_ev -6.08

PM7_Electronigativity_ev 6.08

PM7_Back_Donation_Energy_ev -1.1075

PM7_Electrophilicity_ev 4.172279909706546

OPENEYE_Name 4,5-dichlorobenzene-1,3-disulfonamide

SMILES c1c(cc(c(c1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N

Canonical_SMILES Clc1cc(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N

InChI 1/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)/f/h9-10H2

InChI_3D 1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)

AuxInfo 1/1/N:2,1,3,5,4,6,15,16,7,8,9,10,11,12,13,14/E:(11,12)(13,14)/F:m/E:m/CRV:15.6,16.6/rA:22nCCCCCCNNOOOOSSClClHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;;;;s3s7d9d10;s4s8d11d12;s5;s6;s1;s2;s7;s7;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-2,0;-2.6025,2.4976,0;1,-1,0;-1,-1,0;-2.2324,1.1326,0;-1.2376,2.8676,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;.433,-2.25,0;-.433,-2.25,0;-3.0348,2.2463,0;-2.604,2.9976,0;

Duplicates DB01144

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01144.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01144.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01144.sdf

Formula	C₆H₆Cl₂N₂O₄S₂
MW	305.15
InChIKey	GJQPMPFPNINLKP-IUIWLCSJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.35
logP	3.8504
PSA	137.08
MR	58.4508
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.93029
PM7_Total_Energy_ev	-3258.48766
PM7_Electronic_Energy_ev	-18213.03494
PM7_Dipole_Debye	4.24984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.51
PM7_LUMO_Energy_ev	-1.65
PM7_COSMO_Area_square_ang	251.35
PM7_COSMO_Volue_cubic_ang	273.11
PM7_Electron_Affinity_ev	1.65
PM7_Ionization_Energy_ev	10.51
PM7_Energy_Gap_ev	8.86
PM7_Global_Hardness_ev	4.43
PM7_Global_Softness_ev	0.22573363431151242
PM7_Chemical_Potential_ev	-6.08
PM7_Electronigativity_ev	6.08
PM7_Back_Donation_Energy_ev	-1.1075
PM7_Electrophilicity_ev	4.172279909706546
OPENEYE_Name	4,5-dichlorobenzene-1,3-disulfonamide
SMILES	c1c(cc(c(c1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N
Canonical_SMILES	Clc1cc(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N
InChI	1/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)/f/h9-10H2
InChI_3D	1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)
AuxInfo	1/1/N:2,1,3,5,4,6,15,16,7,8,9,10,11,12,13,14/E:(11,12)(13,14)/F:m/E:m/CRV:15.6,16.6/rA:22nCCCCCCNNOOOOSSClClHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;;;;s3s7d9d10;s4s8d11d12;s5;s6;s1;s2;s7;s7;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-2,0;-2.6025,2.4976,0;1,-1,0;-1,-1,0;-2.2324,1.1326,0;-1.2376,2.8676,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;.433,-2.25,0;-.433,-2.25,0;-3.0348,2.2463,0;-2.604,2.9976,0;
Duplicates	DB01144
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01144.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01144.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01144.sdf