CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14708 (11979)

Formula C₇H₈ClNO₂S

MW 205.66

InChIKey NXTVQNIVUKXOIL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 2.8988

PSA 54.55

MR 47.2927

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.84793

PM7_Total_Energy_ev -2186.89888

PM7_Electronic_Energy_ev -11027.50779

PM7_Dipole_Debye 4.72041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.13

PM7_LUMO_Energy_ev -0.884

PM7_COSMO_Area_square_ang 208.64

PM7_COSMO_Volue_cubic_ang 216.06

PM7_Electron_Affinity_ev 0.884

PM7_Ionization_Energy_ev 10.13

PM7_Energy_Gap_ev 9.246

PM7_Global_Hardness_ev 4.623

PM7_Global_Softness_ev 0.2163097555699762

PM7_Chemical_Potential_ev -5.507

PM7_Electronigativity_ev 5.507

PM7_Back_Donation_Energy_ev -1.15575

PM7_Electrophilicity_ev 3.280018278174346

OPENEYE_Name ~{N}-chloro-4-methyl-benzenesulfonamide

SMILES c1cc(ccc1C)S(=O)(=O)NCl

Canonical_SMILES ClNS(=O)(=O)c1ccc(cc1)C

InChI 1/C7H8ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,1H3

InChI_3D 1S/C7H8ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,12,8,9,10,11/E:(2,3)(4,5)(10,11)/CRV:12.6/rA:20nCCCCCCCNOOSClHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s6s8d9d10;s8;s1;s2;s3;s4;s7;s7;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.433,4.2604,0;

Duplicates DB14708

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14708.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14708.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14708.sdf

Formula	C₇H₈ClNO₂S
MW	205.66
InChIKey	NXTVQNIVUKXOIL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	2.8988
PSA	54.55
MR	47.2927
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.84793
PM7_Total_Energy_ev	-2186.89888
PM7_Electronic_Energy_ev	-11027.50779
PM7_Dipole_Debye	4.72041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.13
PM7_LUMO_Energy_ev	-0.884
PM7_COSMO_Area_square_ang	208.64
PM7_COSMO_Volue_cubic_ang	216.06
PM7_Electron_Affinity_ev	0.884
PM7_Ionization_Energy_ev	10.13
PM7_Energy_Gap_ev	9.246
PM7_Global_Hardness_ev	4.623
PM7_Global_Softness_ev	0.2163097555699762
PM7_Chemical_Potential_ev	-5.507
PM7_Electronigativity_ev	5.507
PM7_Back_Donation_Energy_ev	-1.15575
PM7_Electrophilicity_ev	3.280018278174346
OPENEYE_Name	~{N}-chloro-4-methyl-benzenesulfonamide
SMILES	c1cc(ccc1C)S(=O)(=O)NCl
Canonical_SMILES	ClNS(=O)(=O)c1ccc(cc1)C
InChI	1/C7H8ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,1H3
InChI_3D	1S/C7H8ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,12,8,9,10,11/E:(2,3)(4,5)(10,11)/CRV:12.6/rA:20nCCCCCCCNOOSClHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s6s8d9d10;s8;s1;s2;s3;s4;s7;s7;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.433,4.2604,0;
Duplicates	DB14708
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14708.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14708.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14708.sdf