CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195022 (108221)

Formula C₁₁H₁₁NO₂S₂

MW 253.33

InChIKey CTZDYZKSKMNXAQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

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 2.25

logP 3.6983

PSA 82.79

MR 64.7017

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.7855

PM7_Total_Energy_ev -2628.87954

PM7_Electronic_Energy_ev -15825.35034

PM7_Dipole_Debye 5.99959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.211

PM7_LUMO_Energy_ev -0.662

PM7_COSMO_Area_square_ang 257.93

PM7_COSMO_Volue_cubic_ang 281.64

PM7_Electron_Affinity_ev 0.662

PM7_Ionization_Energy_ev 9.211

PM7_Energy_Gap_ev 8.549

PM7_Global_Hardness_ev 4.2745

PM7_Global_Softness_ev 0.23394549070066675

PM7_Chemical_Potential_ev -4.9365

PM7_Electronigativity_ev 4.9365

PM7_Back_Donation_Energy_ev -1.068625

PM7_Electrophilicity_ev 2.8505126038133115

OPENEYE_Name ~{N}-(2-thienylmethyl)benzenesulfonamide

SMILES c1ccc(cc1)S(=O)(=O)NCc2cccs2

Canonical_SMILES O=S(=O)(c1ccccc1)NCc1cccs1

InChI 1/C11H11NO2S2/c13-16(14,11-6-2-1-3-7-11)12-9-10-5-4-8-15-10/h1-8,12H,9H2

InChI_3D 1S/C11H11NO2S2/c13-16(14,11-6-2-1-3-7-11)12-9-10-5-4-8-15-10/h1-8,12H,9H2

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,11,10,9,12,13,14,15,16/E:(2,3)(6,7)(13,14)/CRV:16.6/rA:27nCCCCCCCCCCCNOOSSHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;s10;s11;;;s8s10;s9s12d13d14;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s12;/rC:4.0556,5.4888,0;4.7998,4.8207,0;3.1032,5.1838,0;;4.5894,3.8378,0;2.8928,4.2009,0;1.0015,0,0;-.3065,.9518,0;3.6348,3.5229,0;1.3133,.9518,0;2.2648,1.2595,0;3.2163,1.5672,0;4.4034,2.3357,0;2.4477,2.7543,0;.5008,1.5426,0;3.4256,2.545,0;4.1602,5.9777,0;5.2753,4.9753,0;2.7326,5.5195,0;-.2944,-.4041,0;4.9615,3.5038,0;2.4166,4.0484,0;1.2949,-.4049,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;3.5874,1.2321,0;

Duplicates ChEBI195022

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195022.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195022.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195022.sdf

Formula	C₁₁H₁₁NO₂S₂
MW	253.33
InChIKey	CTZDYZKSKMNXAQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
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	2.25
logP	3.6983
PSA	82.79
MR	64.7017
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.7855
PM7_Total_Energy_ev	-2628.87954
PM7_Electronic_Energy_ev	-15825.35034
PM7_Dipole_Debye	5.99959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.211
PM7_LUMO_Energy_ev	-0.662
PM7_COSMO_Area_square_ang	257.93
PM7_COSMO_Volue_cubic_ang	281.64
PM7_Electron_Affinity_ev	0.662
PM7_Ionization_Energy_ev	9.211
PM7_Energy_Gap_ev	8.549
PM7_Global_Hardness_ev	4.2745
PM7_Global_Softness_ev	0.23394549070066675
PM7_Chemical_Potential_ev	-4.9365
PM7_Electronigativity_ev	4.9365
PM7_Back_Donation_Energy_ev	-1.068625
PM7_Electrophilicity_ev	2.8505126038133115
OPENEYE_Name	~{N}-(2-thienylmethyl)benzenesulfonamide
SMILES	c1ccc(cc1)S(=O)(=O)NCc2cccs2
Canonical_SMILES	O=S(=O)(c1ccccc1)NCc1cccs1
InChI	1/C11H11NO2S2/c13-16(14,11-6-2-1-3-7-11)12-9-10-5-4-8-15-10/h1-8,12H,9H2
InChI_3D	1S/C11H11NO2S2/c13-16(14,11-6-2-1-3-7-11)12-9-10-5-4-8-15-10/h1-8,12H,9H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,11,10,9,12,13,14,15,16/E:(2,3)(6,7)(13,14)/CRV:16.6/rA:27nCCCCCCCCCCCNOOSSHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;s10;s11;;;s8s10;s9s12d13d14;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s12;/rC:4.0556,5.4888,0;4.7998,4.8207,0;3.1032,5.1838,0;;4.5894,3.8378,0;2.8928,4.2009,0;1.0015,0,0;-.3065,.9518,0;3.6348,3.5229,0;1.3133,.9518,0;2.2648,1.2595,0;3.2163,1.5672,0;4.4034,2.3357,0;2.4477,2.7543,0;.5008,1.5426,0;3.4256,2.545,0;4.1602,5.9777,0;5.2753,4.9753,0;2.7326,5.5195,0;-.2944,-.4041,0;4.9615,3.5038,0;2.4166,4.0484,0;1.2949,-.4049,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;3.5874,1.2321,0;
Duplicates	ChEBI195022
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195022.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195022.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195022.sdf