CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103087_p0 (3185)

Formula C₈H₁₀N₂O₃S₂

MW 246.3

InChIKey NKWBMPSIBZQQFI-JSGPKCTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 3.0331

PSA 121.95

MR 57.6601

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.18763

PM7_Total_Energy_ev -2727.02187

PM7_Electronic_Energy_ev -15142.83336

PM7_Dipole_Debye 3.83905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.988

PM7_LUMO_Energy_ev -0.65

PM7_COSMO_Area_square_ang 249.75

PM7_COSMO_Volue_cubic_ang 257.52

PM7_Electron_Affinity_ev 0.65

PM7_Ionization_Energy_ev 8.988

PM7_Energy_Gap_ev 8.338

PM7_Global_Hardness_ev 4.169

PM7_Global_Softness_ev 0.23986567522187574

PM7_Chemical_Potential_ev -4.819

PM7_Electronigativity_ev 4.819

PM7_Back_Donation_Energy_ev -1.04225

PM7_Electrophilicity_ev 2.7851716238906215

OPENEYE_Name 5-(methylaminomethyl)thieno[2,3-b]furan-2-sulfonamide

SMILES c1c2cc(oc2sc1CNC)S(=O)(=O)N

Canonical_SMILES CNCc1cc2c(s1)oc(c2)S(=O)(=O)N

InChI 1/C8H10N2O3S2/c1-10-4-6-2-5-3-7(15(9,11)12)13-8(5)14-6/h2-3,10H,4H2,1H3,(H2,9,11,12)/f/h9H2

InChI_3D 1S/C8H10N2O3S2/c1-10-4-6-2-5-3-7(15(9,11)12)13-8(5)14-6/h2-3,10H,4H2,1H3,(H2,9,11,12)

AuxInfo 1/1/N:7,1,2,8,3,4,6,5,9,10,11,12,13,14,15/E:(11,12)/F:m/E:m/CRV:15.6/rA:25nCCCCCCCCNNOOOSSHHHHHHHHHH/rB:;s1s2;d1;d3;d2;;s4;;s7s8;;;s5s6;s4s5;s6s9d11d12;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;3.0909,-.0678,0;1.5953,.8057,0;-4.4915,.8319,0;2.5953,.8007,0;-3.4869,1.8273,0;-3.496,-.1726,0;-1.8999,1.6292,0;.0083,1.6271,0;-3.4915,.8274,0;.1521,-.4763,0;-2.064,-.4637,0;2.6567,-.3157,0;3.5252,.18,0;3.3388,-.5021,0;1.5978,1.3057,0;1.5928,.3057,0;-4.7395,1.266,0;-4.7434,.4,0;2.8474,1.2324,0;

Duplicates CHEMBL103087_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103087_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103087_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103087_p0.sdf

Formula	C₈H₁₀N₂O₃S₂
MW	246.3
InChIKey	NKWBMPSIBZQQFI-JSGPKCTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	3.0331
PSA	121.95
MR	57.6601
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.18763
PM7_Total_Energy_ev	-2727.02187
PM7_Electronic_Energy_ev	-15142.83336
PM7_Dipole_Debye	3.83905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.988
PM7_LUMO_Energy_ev	-0.65
PM7_COSMO_Area_square_ang	249.75
PM7_COSMO_Volue_cubic_ang	257.52
PM7_Electron_Affinity_ev	0.65
PM7_Ionization_Energy_ev	8.988
PM7_Energy_Gap_ev	8.338
PM7_Global_Hardness_ev	4.169
PM7_Global_Softness_ev	0.23986567522187574
PM7_Chemical_Potential_ev	-4.819
PM7_Electronigativity_ev	4.819
PM7_Back_Donation_Energy_ev	-1.04225
PM7_Electrophilicity_ev	2.7851716238906215
OPENEYE_Name	5-(methylaminomethyl)thieno[2,3-b]furan-2-sulfonamide
SMILES	c1c2cc(oc2sc1CNC)S(=O)(=O)N
Canonical_SMILES	CNCc1cc2c(s1)oc(c2)S(=O)(=O)N
InChI	1/C8H10N2O3S2/c1-10-4-6-2-5-3-7(15(9,11)12)13-8(5)14-6/h2-3,10H,4H2,1H3,(H2,9,11,12)/f/h9H2
InChI_3D	1S/C8H10N2O3S2/c1-10-4-6-2-5-3-7(15(9,11)12)13-8(5)14-6/h2-3,10H,4H2,1H3,(H2,9,11,12)
AuxInfo	1/1/N:7,1,2,8,3,4,6,5,9,10,11,12,13,14,15/E:(11,12)/F:m/E:m/CRV:15.6/rA:25nCCCCCCCCNNOOOSSHHHHHHHHHH/rB:;s1s2;d1;d3;d2;;s4;;s7s8;;;s5s6;s4s5;s6s9d11d12;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;3.0909,-.0678,0;1.5953,.8057,0;-4.4915,.8319,0;2.5953,.8007,0;-3.4869,1.8273,0;-3.496,-.1726,0;-1.8999,1.6292,0;.0083,1.6271,0;-3.4915,.8274,0;.1521,-.4763,0;-2.064,-.4637,0;2.6567,-.3157,0;3.5252,.18,0;3.3388,-.5021,0;1.5978,1.3057,0;1.5928,.3057,0;-4.7395,1.266,0;-4.7434,.4,0;2.8474,1.2324,0;
Duplicates	CHEMBL103087_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103087_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103087_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103087_p0.sdf