CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106683 (7076)

Formula C₇H₁₁NO₃S₃

MW 253.35

InChIKey FDKRNXKCWQSXGP-FSHFIPFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

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 1.08

logP 2.6511

PSA 142.31

MR 57.8102

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.15401

PM7_Total_Energy_ev -2610.28629

PM7_Electronic_Energy_ev -13816.63557

PM7_Dipole_Debye 2.45261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.784

PM7_LUMO_Energy_ev -1.229

PM7_COSMO_Area_square_ang 255.06

PM7_COSMO_Volue_cubic_ang 264.6

PM7_Electron_Affinity_ev 1.229

PM7_Ionization_Energy_ev 8.784

PM7_Energy_Gap_ev 7.555

PM7_Global_Hardness_ev 3.7775

PM7_Global_Softness_ev 0.26472534745201853

PM7_Chemical_Potential_ev -5.0065

PM7_Electronigativity_ev 5.0065

PM7_Back_Donation_Energy_ev -0.944375

PM7_Electrophilicity_ev 3.317676009265387

OPENEYE_Name 5-(3-hydroxypropylsulfanyl)thiophene-2-sulfonamide

SMILES c1cc(sc1SCCCO)S(=O)(=O)N

Canonical_SMILES OCCCSc1ccc(s1)S(=O)(=O)N

InChI 1/C7H11NO3S3/c8-14(10,11)7-3-2-6(13-7)12-5-1-4-9/h2-3,9H,1,4-5H2,(H2,8,10,11)/f/h8H2

InChI_3D 1S/C7H11NO3S3/c8-14(10,11)7-3-2-6(13-7)12-5-1-4-9/h2-3,9H,1,4-5H2,(H2,8,10,11)

AuxInfo 1/1/N:5,1,2,6,7,3,4,8,11,9,10,13,12,14/E:(10,11)/F:m/E:m/CRV:14.6/rA:25nCCCCCCCNOOOSSSHHHHHHHHHHH/rB:s1;d1;d2;;s5;s5;;;;s6;s3s4;s3s7;s4s8d9d10;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s11;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.7434,-.0784,0;-3.4863,-.7479,0;-2.0006,.591,0;3.2163,1.5672,0;1.9571,2.211,0;2.5725,.308,0;-4.2292,-1.4173,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.0781,.293,0;-2.4087,-.4499,0;-3.1516,-1.1193,0;-3.821,-.3764,0;-2.3353,.9624,0;-1.6658,.2196,0;3.3209,2.0561,0;3.5874,1.2321,0;-4.125,-1.9064,0;

Duplicates CHEMBL106683

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106683.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106683.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106683.sdf

Formula	C₇H₁₁NO₃S₃
MW	253.35
InChIKey	FDKRNXKCWQSXGP-FSHFIPFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
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	1.08
logP	2.6511
PSA	142.31
MR	57.8102
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.15401
PM7_Total_Energy_ev	-2610.28629
PM7_Electronic_Energy_ev	-13816.63557
PM7_Dipole_Debye	2.45261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.784
PM7_LUMO_Energy_ev	-1.229
PM7_COSMO_Area_square_ang	255.06
PM7_COSMO_Volue_cubic_ang	264.6
PM7_Electron_Affinity_ev	1.229
PM7_Ionization_Energy_ev	8.784
PM7_Energy_Gap_ev	7.555
PM7_Global_Hardness_ev	3.7775
PM7_Global_Softness_ev	0.26472534745201853
PM7_Chemical_Potential_ev	-5.0065
PM7_Electronigativity_ev	5.0065
PM7_Back_Donation_Energy_ev	-0.944375
PM7_Electrophilicity_ev	3.317676009265387
OPENEYE_Name	5-(3-hydroxypropylsulfanyl)thiophene-2-sulfonamide
SMILES	c1cc(sc1SCCCO)S(=O)(=O)N
Canonical_SMILES	OCCCSc1ccc(s1)S(=O)(=O)N
InChI	1/C7H11NO3S3/c8-14(10,11)7-3-2-6(13-7)12-5-1-4-9/h2-3,9H,1,4-5H2,(H2,8,10,11)/f/h8H2
InChI_3D	1S/C7H11NO3S3/c8-14(10,11)7-3-2-6(13-7)12-5-1-4-9/h2-3,9H,1,4-5H2,(H2,8,10,11)
AuxInfo	1/1/N:5,1,2,6,7,3,4,8,11,9,10,13,12,14/E:(10,11)/F:m/E:m/CRV:14.6/rA:25nCCCCCCCNOOOSSSHHHHHHHHHHH/rB:s1;d1;d2;;s5;s5;;;;s6;s3s4;s3s7;s4s8d9d10;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s11;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.7434,-.0784,0;-3.4863,-.7479,0;-2.0006,.591,0;3.2163,1.5672,0;1.9571,2.211,0;2.5725,.308,0;-4.2292,-1.4173,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.0781,.293,0;-2.4087,-.4499,0;-3.1516,-1.1193,0;-3.821,-.3764,0;-2.3353,.9624,0;-1.6658,.2196,0;3.3209,2.0561,0;3.5874,1.2321,0;-4.125,-1.9064,0;
Duplicates	CHEMBL106683
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106683.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106683.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106683.sdf