CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107437 (7937)

Formula C₈H₁₃NO₃S₃

MW 267.38

InChIKey NXAORBGAUPAAQK-JSGPKCTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

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 1.57

logP 3.0412

PSA 142.31

MR 62.6172

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.39696

PM7_Total_Energy_ev -2760.25691

PM7_Electronic_Energy_ev -15207.91047

PM7_Dipole_Debye 3.25812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -1.216

PM7_COSMO_Area_square_ang 274.95

PM7_COSMO_Volue_cubic_ang 288.37

PM7_Electron_Affinity_ev 1.216

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 7.585

PM7_Global_Hardness_ev 3.7925

PM7_Global_Softness_ev 0.26367831245880025

PM7_Chemical_Potential_ev -5.0085

PM7_Electronigativity_ev 5.0085

PM7_Back_Donation_Energy_ev -0.948125

PM7_Electrophilicity_ev 3.30719475939354

OPENEYE_Name 5-(4-hydroxybutylsulfanyl)thiophene-2-sulfonamide

SMILES c1cc(sc1SCCCCO)S(=O)(=O)N

Canonical_SMILES OCCCCSc1ccc(s1)S(=O)(=O)N

InChI 1/C8H13NO3S3/c9-15(11,12)8-4-3-7(14-8)13-6-2-1-5-10/h3-4,10H,1-2,5-6H2,(H2,9,11,12)/f/h9H2

InChI_3D 1S/C8H13NO3S3/c9-15(11,12)8-4-3-7(14-8)13-6-2-1-5-10/h3-4,10H,1-2,5-6H2,(H2,9,11,12)

AuxInfo 1/1/N:5,6,1,2,7,8,3,4,9,12,10,11,14,13,15/E:(11,12)/F:m/E:m/CRV:15.6/rA:28nCCCCCCCCNOOOSSSHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;s5;s6;;;;s7;s3s4;s3s8;s4s9d10d11;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.4863,-.7479,0;-2.7434,-.0784,0;-4.2292,-1.4173,0;-2.0006,.591,0;3.2163,1.5672,0;1.9571,2.211,0;2.5725,.308,0;-4.972,-2.0868,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.1516,-1.1193,0;-3.821,-.3764,0;-3.0781,.293,0;-2.4087,-.4499,0;-3.8944,-1.7888,0;-4.5639,-1.0459,0;-2.3353,.9624,0;-1.6658,.2196,0;3.3209,2.0561,0;3.5874,1.2321,0;-4.8679,-2.5758,0;

Duplicates CHEMBL107437

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107437.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107437.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107437.sdf

Formula	C₈H₁₃NO₃S₃
MW	267.38
InChIKey	NXAORBGAUPAAQK-JSGPKCTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
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	1.57
logP	3.0412
PSA	142.31
MR	62.6172
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.39696
PM7_Total_Energy_ev	-2760.25691
PM7_Electronic_Energy_ev	-15207.91047
PM7_Dipole_Debye	3.25812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-1.216
PM7_COSMO_Area_square_ang	274.95
PM7_COSMO_Volue_cubic_ang	288.37
PM7_Electron_Affinity_ev	1.216
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	7.585
PM7_Global_Hardness_ev	3.7925
PM7_Global_Softness_ev	0.26367831245880025
PM7_Chemical_Potential_ev	-5.0085
PM7_Electronigativity_ev	5.0085
PM7_Back_Donation_Energy_ev	-0.948125
PM7_Electrophilicity_ev	3.30719475939354
OPENEYE_Name	5-(4-hydroxybutylsulfanyl)thiophene-2-sulfonamide
SMILES	c1cc(sc1SCCCCO)S(=O)(=O)N
Canonical_SMILES	OCCCCSc1ccc(s1)S(=O)(=O)N
InChI	1/C8H13NO3S3/c9-15(11,12)8-4-3-7(14-8)13-6-2-1-5-10/h3-4,10H,1-2,5-6H2,(H2,9,11,12)/f/h9H2
InChI_3D	1S/C8H13NO3S3/c9-15(11,12)8-4-3-7(14-8)13-6-2-1-5-10/h3-4,10H,1-2,5-6H2,(H2,9,11,12)
AuxInfo	1/1/N:5,6,1,2,7,8,3,4,9,12,10,11,14,13,15/E:(11,12)/F:m/E:m/CRV:15.6/rA:28nCCCCCCCCNOOOSSSHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;s5;s6;;;;s7;s3s4;s3s8;s4s9d10d11;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.4863,-.7479,0;-2.7434,-.0784,0;-4.2292,-1.4173,0;-2.0006,.591,0;3.2163,1.5672,0;1.9571,2.211,0;2.5725,.308,0;-4.972,-2.0868,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.1516,-1.1193,0;-3.821,-.3764,0;-3.0781,.293,0;-2.4087,-.4499,0;-3.8944,-1.7888,0;-4.5639,-1.0459,0;-2.3353,.9624,0;-1.6658,.2196,0;3.3209,2.0561,0;3.5874,1.2321,0;-4.8679,-2.5758,0;
Duplicates	CHEMBL107437
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107437.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107437.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107437.sdf