CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107537 (8055)

Formula C₁₀H₁₅NO₃S₂

MW 261.35

InChIKey WDXVDWRSYOFRBP-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 2.9797

PSA 114.07

MR 64.7402

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.98077

PM7_Total_Energy_ev -2856.45901

PM7_Electronic_Energy_ev -16481.16191

PM7_Dipole_Debye 3.97582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -0.96

PM7_COSMO_Area_square_ang 282.4

PM7_COSMO_Volue_cubic_ang 295.74

PM7_Electron_Affinity_ev 0.96

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 7.967

PM7_Global_Hardness_ev 3.9835

PM7_Global_Softness_ev 0.251035521526296

PM7_Chemical_Potential_ev -4.9435

PM7_Electronigativity_ev 4.9435

PM7_Back_Donation_Energy_ev -0.995875

PM7_Electrophilicity_ev 3.067427168319317

OPENEYE_Name 4-(4-hydroxybutylsulfanyl)benzenesulfonamide

SMILES c1cc(ccc1SCCCCO)S(=O)(=O)N

Canonical_SMILES OCCCCSc1ccc(cc1)S(=O)(=O)N

InChI 1/C10H15NO3S2/c11-16(13,14)10-5-3-9(4-6-10)15-8-2-1-7-12/h3-6,12H,1-2,7-8H2,(H2,11,13,14)/f/h11H2

InChI_3D 1S/C10H15NO3S2/c11-16(13,14)10-5-3-9(4-6-10)15-8-2-1-7-12/h3-6,12H,1-2,7-8H2,(H2,11,13,14)

AuxInfo 1/1/N:7,8,1,2,3,4,9,10,5,6,11,14,12,13,15,16/E:(3,4)(5,6)(13,14)/F:m/E:m/CRV:16.6/rA:31nCCCCCCCCCCNOOOSSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;;;;s9;s5s10;s6s11d12d13;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.5981,-2.5,0;1.7321,-2,0;3.4641,-3,0;.866,-1.5,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;4.3301,-3.5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8481,-2.067,0;2.3481,-2.933,0;1.4821,-2.433,0;1.9821,-1.567,0;3.7141,-2.567,0;3.2141,-3.433,0;.616,-1.933,0;1.116,-1.067,0;-.433,4.2604,0;.433,4.2604,0;4.7631,-3.25,0;

Duplicates CHEMBL107537

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107537.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107537.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107537.sdf

Formula	C₁₀H₁₅NO₃S₂
MW	261.35
InChIKey	WDXVDWRSYOFRBP-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	2.9797
PSA	114.07
MR	64.7402
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.98077
PM7_Total_Energy_ev	-2856.45901
PM7_Electronic_Energy_ev	-16481.16191
PM7_Dipole_Debye	3.97582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-0.96
PM7_COSMO_Area_square_ang	282.4
PM7_COSMO_Volue_cubic_ang	295.74
PM7_Electron_Affinity_ev	0.96
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	7.967
PM7_Global_Hardness_ev	3.9835
PM7_Global_Softness_ev	0.251035521526296
PM7_Chemical_Potential_ev	-4.9435
PM7_Electronigativity_ev	4.9435
PM7_Back_Donation_Energy_ev	-0.995875
PM7_Electrophilicity_ev	3.067427168319317
OPENEYE_Name	4-(4-hydroxybutylsulfanyl)benzenesulfonamide
SMILES	c1cc(ccc1SCCCCO)S(=O)(=O)N
Canonical_SMILES	OCCCCSc1ccc(cc1)S(=O)(=O)N
InChI	1/C10H15NO3S2/c11-16(13,14)10-5-3-9(4-6-10)15-8-2-1-7-12/h3-6,12H,1-2,7-8H2,(H2,11,13,14)/f/h11H2
InChI_3D	1S/C10H15NO3S2/c11-16(13,14)10-5-3-9(4-6-10)15-8-2-1-7-12/h3-6,12H,1-2,7-8H2,(H2,11,13,14)
AuxInfo	1/1/N:7,8,1,2,3,4,9,10,5,6,11,14,12,13,15,16/E:(3,4)(5,6)(13,14)/F:m/E:m/CRV:16.6/rA:31nCCCCCCCCCCNOOOSSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;;;;s9;s5s10;s6s11d12d13;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.5981,-2.5,0;1.7321,-2,0;3.4641,-3,0;.866,-1.5,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;4.3301,-3.5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8481,-2.067,0;2.3481,-2.933,0;1.4821,-2.433,0;1.9821,-1.567,0;3.7141,-2.567,0;3.2141,-3.433,0;.616,-1.933,0;1.116,-1.067,0;-.433,4.2604,0;.433,4.2604,0;4.7631,-3.25,0;
Duplicates	CHEMBL107537
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107537.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107537.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107537.sdf