CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13663 (11435)

Formula C₆H₇ClN₂O₄S₂

MW 270.71

InChIKey NENBAISIHCWPKP-SPRAGNMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 15

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 -0.27

logP 3.197

PSA 137.08

MR 53.4408

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.70618

PM7_Total_Energy_ev -3005.21016

PM7_Electronic_Energy_ev -16420.77111

PM7_Dipole_Debye 5.1657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.621

PM7_LUMO_Energy_ev -1.376

PM7_COSMO_Area_square_ang 234.11

PM7_COSMO_Volue_cubic_ang 251.09

PM7_Electron_Affinity_ev 1.376

PM7_Ionization_Energy_ev 10.621

PM7_Energy_Gap_ev 9.245

PM7_Global_Hardness_ev 4.6225

PM7_Global_Softness_ev 0.21633315305570577

PM7_Chemical_Potential_ev -5.9985

PM7_Electronigativity_ev 5.9985

PM7_Back_Donation_Energy_ev -1.155625

PM7_Electrophilicity_ev 3.89205

OPENEYE_Name 4-chlorobenzene-1,3-disulfonamide

SMILES c1cc(c(cc1S(=O)(=O)N)S(=O)(=O)N)Cl

Canonical_SMILES Clc1ccc(cc1S(=O)(=O)N)S(=O)(=O)N

InChI 1/C6H7ClN2O4S2/c7-5-2-1-4(14(8,10)11)3-6(5)15(9,12)13/h1-3H,(H2,8,10,11)(H2,9,12,13)/f/h8-9H2

InChI_3D 1S/C6H7ClN2O4S2/c7-5-2-1-4(14(8,10)11)3-6(5)15(9,12)13/h1-3H,(H2,8,10,11)(H2,9,12,13)

AuxInfo 1/1/N:1,2,3,4,6,5,15,7,8,9,10,11,12,13,14/E:(10,11)(12,13)/F:m/E:m/CRV:14.6,15.6/rA:22nCCCCCCNNOOOOSSClHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;s4s7d9d10;s5s8d11d12;s6;s1;s2;s3;s7;s7;s8;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.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;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.433,-2.25,0;-.433,-2.25,0;3.0348,2.2463,0;2.604,2.9976,0;

Duplicates DB13663

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13663.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13663.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13663.sdf

Formula	C₆H₇ClN₂O₄S₂
MW	270.71
InChIKey	NENBAISIHCWPKP-SPRAGNMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	15
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	-0.27
logP	3.197
PSA	137.08
MR	53.4408
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.70618
PM7_Total_Energy_ev	-3005.21016
PM7_Electronic_Energy_ev	-16420.77111
PM7_Dipole_Debye	5.1657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.621
PM7_LUMO_Energy_ev	-1.376
PM7_COSMO_Area_square_ang	234.11
PM7_COSMO_Volue_cubic_ang	251.09
PM7_Electron_Affinity_ev	1.376
PM7_Ionization_Energy_ev	10.621
PM7_Energy_Gap_ev	9.245
PM7_Global_Hardness_ev	4.6225
PM7_Global_Softness_ev	0.21633315305570577
PM7_Chemical_Potential_ev	-5.9985
PM7_Electronigativity_ev	5.9985
PM7_Back_Donation_Energy_ev	-1.155625
PM7_Electrophilicity_ev	3.89205
OPENEYE_Name	4-chlorobenzene-1,3-disulfonamide
SMILES	c1cc(c(cc1S(=O)(=O)N)S(=O)(=O)N)Cl
Canonical_SMILES	Clc1ccc(cc1S(=O)(=O)N)S(=O)(=O)N
InChI	1/C6H7ClN2O4S2/c7-5-2-1-4(14(8,10)11)3-6(5)15(9,12)13/h1-3H,(H2,8,10,11)(H2,9,12,13)/f/h8-9H2
InChI_3D	1S/C6H7ClN2O4S2/c7-5-2-1-4(14(8,10)11)3-6(5)15(9,12)13/h1-3H,(H2,8,10,11)(H2,9,12,13)
AuxInfo	1/1/N:1,2,3,4,6,5,15,7,8,9,10,11,12,13,14/E:(10,11)(12,13)/F:m/E:m/CRV:14.6,15.6/rA:22nCCCCCCNNOOOOSSClHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;s4s7d9d10;s5s8d11d12;s6;s1;s2;s3;s7;s7;s8;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.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;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.433,-2.25,0;-.433,-2.25,0;3.0348,2.2463,0;2.604,2.9976,0;
Duplicates	DB13663
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13663.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13663.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13663.sdf