CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195025 (108223)

Formula C₇H₈ClNO₂S

MW 205.66

InChIKey TZBQEYJPVLKASB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 1

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 1.53

logP 2.8653

PSA 54.55

MR 49.7217

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.72052

PM7_Total_Energy_ev -2188.14583

PM7_Electronic_Energy_ev -11063.82702

PM7_Dipole_Debye 4.27961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.477

PM7_LUMO_Energy_ev -0.64

PM7_COSMO_Area_square_ang 206.09

PM7_COSMO_Volue_cubic_ang 216.5

PM7_Electron_Affinity_ev 0.64

PM7_Ionization_Energy_ev 9.477

PM7_Energy_Gap_ev 8.837

PM7_Global_Hardness_ev 4.4185

PM7_Global_Softness_ev 0.22632114971144054

PM7_Chemical_Potential_ev -5.0585

PM7_Electronigativity_ev 5.0585

PM7_Back_Donation_Energy_ev -1.104625

PM7_Electrophilicity_ev 2.895600571460903

OPENEYE_Name ~{N}-(4-chlorophenyl)methanesulfonamide

SMILES c1cc(ccc1NS(=O)(=O)C)Cl

Canonical_SMILES Clc1ccc(cc1)NS(=O)(=O)C

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

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

AuxInfo 1/0/N:7,3,4,1,2,6,5,12,8,9,10,11/E:(2,3)(4,5)(10,11)/CRV:12.6/rA:20nCCCCCCCNOOSClHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;;s7s8d9d10;s6;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;1.7321,-2.75,0;0,-1.75,0;1.366,-1.384,0;.366,-3.116,0;.866,-2.25,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4821,-3.183,0;1.9821,-2.317,0;2.1651,-3,0;-.433,-2,0;

Duplicates ChEBI195025

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195025.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195025.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195025.sdf

Formula	C₇H₈ClNO₂S
MW	205.66
InChIKey	TZBQEYJPVLKASB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	1
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	1.53
logP	2.8653
PSA	54.55
MR	49.7217
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.72052
PM7_Total_Energy_ev	-2188.14583
PM7_Electronic_Energy_ev	-11063.82702
PM7_Dipole_Debye	4.27961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.477
PM7_LUMO_Energy_ev	-0.64
PM7_COSMO_Area_square_ang	206.09
PM7_COSMO_Volue_cubic_ang	216.5
PM7_Electron_Affinity_ev	0.64
PM7_Ionization_Energy_ev	9.477
PM7_Energy_Gap_ev	8.837
PM7_Global_Hardness_ev	4.4185
PM7_Global_Softness_ev	0.22632114971144054
PM7_Chemical_Potential_ev	-5.0585
PM7_Electronigativity_ev	5.0585
PM7_Back_Donation_Energy_ev	-1.104625
PM7_Electrophilicity_ev	2.895600571460903
OPENEYE_Name	~{N}-(4-chlorophenyl)methanesulfonamide
SMILES	c1cc(ccc1NS(=O)(=O)C)Cl
Canonical_SMILES	Clc1ccc(cc1)NS(=O)(=O)C
InChI	1/C7H8ClNO2S/c1-12(10,11)9-7-4-2-6(8)3-5-7/h2-5,9H,1H3
InChI_3D	1S/C7H8ClNO2S/c1-12(10,11)9-7-4-2-6(8)3-5-7/h2-5,9H,1H3
AuxInfo	1/0/N:7,3,4,1,2,6,5,12,8,9,10,11/E:(2,3)(4,5)(10,11)/CRV:12.6/rA:20nCCCCCCCNOOSClHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;;s7s8d9d10;s6;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;1.7321,-2.75,0;0,-1.75,0;1.366,-1.384,0;.366,-3.116,0;.866,-2.25,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4821,-3.183,0;1.9821,-2.317,0;2.1651,-3,0;-.433,-2,0;
Duplicates	ChEBI195025
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195025.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195025.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195025.sdf