CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104311 (4466)

Formula C₉H₁₃NO₃S₂

MW 247.33

InChIKey BHBPVVOUUXIZBX-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 5

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 0.62

logP 2.5896

PSA 114.07

MR 59.9332

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.56206

PM7_Total_Energy_ev -2706.48041

PM7_Electronic_Energy_ev -15067.96459

PM7_Dipole_Debye 5.08164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev -1.002

PM7_COSMO_Area_square_ang 262.72

PM7_COSMO_Volue_cubic_ang 274.71

PM7_Electron_Affinity_ev 1.002

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 7.944

PM7_Global_Hardness_ev 3.972

PM7_Global_Softness_ev 0.25176233635448136

PM7_Chemical_Potential_ev -4.974

PM7_Electronigativity_ev 4.974

PM7_Back_Donation_Energy_ev -0.993

PM7_Electrophilicity_ev 3.1143851963746223

OPENEYE_Name 4-(3-hydroxypropylsulfanyl)benzenesulfonamide

SMILES c1cc(ccc1SCCCO)S(=O)(=O)N

Canonical_SMILES OCCCSc1ccc(cc1)S(=O)(=O)N

InChI 1/C9H13NO3S2/c10-15(12,13)9-4-2-8(3-5-9)14-7-1-6-11/h2-5,11H,1,6-7H2,(H2,10,12,13)/f/h10H2

InChI_3D 1S/C9H13NO3S2/c10-15(12,13)9-4-2-8(3-5-9)14-7-1-6-11/h2-5,11H,1,6-7H2,(H2,10,12,13)

AuxInfo 1/1/N:7,1,2,3,4,8,9,5,6,10,13,11,12,14,15/E:(2,3)(4,5)(12,13)/F:m/E:m/CRV:15.6/rA:28nCCCCCCCCCNOOOSSHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;;;s8;s5s9;s6s10d11d12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-2,0;2.5981,-2.5,0;.866,-1.5,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;3.4641,-3,0;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;1.4821,-2.433,0;1.9821,-1.567,0;2.8481,-2.067,0;2.3481,-2.933,0;.616,-1.933,0;1.116,-1.067,0;-.433,4.2604,0;.433,4.2604,0;3.8971,-2.75,0;

Duplicates CHEMBL104311

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104311.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104311.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104311.sdf

Formula	C₉H₁₃NO₃S₂
MW	247.33
InChIKey	BHBPVVOUUXIZBX-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	5
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	0.62
logP	2.5896
PSA	114.07
MR	59.9332
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.56206
PM7_Total_Energy_ev	-2706.48041
PM7_Electronic_Energy_ev	-15067.96459
PM7_Dipole_Debye	5.08164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	-1.002
PM7_COSMO_Area_square_ang	262.72
PM7_COSMO_Volue_cubic_ang	274.71
PM7_Electron_Affinity_ev	1.002
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	7.944
PM7_Global_Hardness_ev	3.972
PM7_Global_Softness_ev	0.25176233635448136
PM7_Chemical_Potential_ev	-4.974
PM7_Electronigativity_ev	4.974
PM7_Back_Donation_Energy_ev	-0.993
PM7_Electrophilicity_ev	3.1143851963746223
OPENEYE_Name	4-(3-hydroxypropylsulfanyl)benzenesulfonamide
SMILES	c1cc(ccc1SCCCO)S(=O)(=O)N
Canonical_SMILES	OCCCSc1ccc(cc1)S(=O)(=O)N
InChI	1/C9H13NO3S2/c10-15(12,13)9-4-2-8(3-5-9)14-7-1-6-11/h2-5,11H,1,6-7H2,(H2,10,12,13)/f/h10H2
InChI_3D	1S/C9H13NO3S2/c10-15(12,13)9-4-2-8(3-5-9)14-7-1-6-11/h2-5,11H,1,6-7H2,(H2,10,12,13)
AuxInfo	1/1/N:7,1,2,3,4,8,9,5,6,10,13,11,12,14,15/E:(2,3)(4,5)(12,13)/F:m/E:m/CRV:15.6/rA:28nCCCCCCCCCNOOOSSHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;;;s8;s5s9;s6s10d11d12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-2,0;2.5981,-2.5,0;.866,-1.5,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;3.4641,-3,0;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;1.4821,-2.433,0;1.9821,-1.567,0;2.8481,-2.067,0;2.3481,-2.933,0;.616,-1.933,0;1.116,-1.067,0;-.433,4.2604,0;.433,4.2604,0;3.8971,-2.75,0;
Duplicates	CHEMBL104311
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104311.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104311.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104311.sdf