CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192548 (2534947)

Formula C₁₀H₇NO₂S

MW 205.23

InChIKey DBGPYDVGHRUWRI-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 2.0465

PSA 68.54

MR 53.9834

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.01248

PM7_Total_Energy_ev -2272.88694

PM7_Electronic_Energy_ev -11337.31547

PM7_Dipole_Debye 3.50592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.718

PM7_LUMO_Energy_ev -0.739

PM7_COSMO_Area_square_ang 237.57

PM7_COSMO_Volue_cubic_ang 232.35

PM7_Electron_Affinity_ev 0.739

PM7_Ionization_Energy_ev 9.718

PM7_Energy_Gap_ev 8.979

PM7_Global_Hardness_ev 4.4895

PM7_Global_Softness_ev 0.22274195344693173

PM7_Chemical_Potential_ev -5.2285

PM7_Electronigativity_ev 5.2285

PM7_Back_Donation_Energy_ev -1.122375

PM7_Electrophilicity_ev 3.044572029179196

OPENEYE_Name 2-(3-ethynylphenyl)ethynesulfonamide

SMILES C#Cc1cccc(c1)C#CS(=O)(=O)N

Canonical_SMILES C#Cc1cccc(c1)C#CS(=O)(=O)N

InChI 1/C10H7NO2S/c1-2-9-4-3-5-10(8-9)6-7-14(11,12)13/h1,3-5,8H,(H2,11,12,13)/f/h11H2

InChI_3D 1S/C10H7NO2S/c1-2-9-4-3-5-10(8-9)6-7-14(11,12)13/h1,3-5,8H,(H2,11,12,13)

AuxInfo 1/1/N:1,2,5,6,7,3,4,8,9,10,11,12,13,14/E:(12,13)/F:m/E:m/CRV:14.6/rA:21nCCCCCCCCCCNOOSHHHHHHH/rB:t1;;t3;;d5;s5;;s2s6d8;s3d7s8;;;;s4s11d12d13;s1;s5;s6;s7;s8;s11;s11;/rC:2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;0,4.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,6.0104,0;-1,5.0104,0;1,5.0104,0;0,5.0104,0;3.0307,-.7556,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,6.2604,0;.433,6.2604,0;

Duplicates CHEMBL5192548

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192548.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192548.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192548.sdf

Formula	C₁₀H₇NO₂S
MW	205.23
InChIKey	DBGPYDVGHRUWRI-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	2.0465
PSA	68.54
MR	53.9834
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.01248
PM7_Total_Energy_ev	-2272.88694
PM7_Electronic_Energy_ev	-11337.31547
PM7_Dipole_Debye	3.50592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.718
PM7_LUMO_Energy_ev	-0.739
PM7_COSMO_Area_square_ang	237.57
PM7_COSMO_Volue_cubic_ang	232.35
PM7_Electron_Affinity_ev	0.739
PM7_Ionization_Energy_ev	9.718
PM7_Energy_Gap_ev	8.979
PM7_Global_Hardness_ev	4.4895
PM7_Global_Softness_ev	0.22274195344693173
PM7_Chemical_Potential_ev	-5.2285
PM7_Electronigativity_ev	5.2285
PM7_Back_Donation_Energy_ev	-1.122375
PM7_Electrophilicity_ev	3.044572029179196
OPENEYE_Name	2-(3-ethynylphenyl)ethynesulfonamide
SMILES	C#Cc1cccc(c1)C#CS(=O)(=O)N
Canonical_SMILES	C#Cc1cccc(c1)C#CS(=O)(=O)N
InChI	1/C10H7NO2S/c1-2-9-4-3-5-10(8-9)6-7-14(11,12)13/h1,3-5,8H,(H2,11,12,13)/f/h11H2
InChI_3D	1S/C10H7NO2S/c1-2-9-4-3-5-10(8-9)6-7-14(11,12)13/h1,3-5,8H,(H2,11,12,13)
AuxInfo	1/1/N:1,2,5,6,7,3,4,8,9,10,11,12,13,14/E:(12,13)/F:m/E:m/CRV:14.6/rA:21nCCCCCCCCCCNOOSHHHHHHH/rB:t1;;t3;;d5;s5;;s2s6d8;s3d7s8;;;;s4s11d12d13;s1;s5;s6;s7;s8;s11;s11;/rC:2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;0,4.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,6.0104,0;-1,5.0104,0;1,5.0104,0;0,5.0104,0;3.0307,-.7556,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,6.2604,0;.433,6.2604,0;
Duplicates	CHEMBL5192548
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192548.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192548.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192548.sdf