CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103087_p7 (3186)

Formula C₈H₁₁N₂O₃S₂

MW 247.31

InChIKey NKWBMPSIBZQQFI-KDPJZEFNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 1.616

PSA 126.53

MR 58.9178

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.21771

PM7_Total_Energy_ev -2733.9518

PM7_Electronic_Energy_ev -15437.54211

PM7_Dipole_Debye 20.23211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.242

PM7_LUMO_Energy_ev -4.561

PM7_COSMO_Area_square_ang 251.21

PM7_COSMO_Volue_cubic_ang 260.33

PM7_Electron_Affinity_ev 4.561

PM7_Ionization_Energy_ev 12.242

PM7_Energy_Gap_ev 7.681

PM7_Global_Hardness_ev 3.8405

PM7_Global_Softness_ev 0.2603827626611118

PM7_Chemical_Potential_ev -8.4015

PM7_Electronigativity_ev 8.4015

PM7_Back_Donation_Energy_ev -0.960125

PM7_Electrophilicity_ev 9.189584982424163

OPENEYE_Name methyl-[(2-sulfamoylthieno[2,3-b]furan-5-yl)methyl]ammonium

SMILES c1c2cc(oc2sc1C[NH2+]C)S(=O)(=O)N

Canonical_SMILES C[NH2+]Cc1cc2c(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)/p+1/fC8H11N2O3S2/h10H,9H2/q+1

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)/p+1

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:26nCCCCCCCCNN+OOOSSHHHHHHHHHHH/rB:;s1s2;d1;d3;d2;;s4;;s7s8;;;s5s6;s4s5;s6s9d11d12;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;3.5953,.7957,0;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;3.5928,.2957,0;3.5978,1.2957,0;4.0953,.7932,0;1.5928,.3057,0;1.5978,1.3057,0;-4.7395,1.266,0;-4.7434,.4,0;2.5928,.3007,0;2.5978,1.3007,0;

Duplicates CHEMBL103087_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103087_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103087_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103087_p7.sdf

Formula	C₈H₁₁N₂O₃S₂
MW	247.31
InChIKey	NKWBMPSIBZQQFI-KDPJZEFNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	1.616
PSA	126.53
MR	58.9178
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.21771
PM7_Total_Energy_ev	-2733.9518
PM7_Electronic_Energy_ev	-15437.54211
PM7_Dipole_Debye	20.23211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.242
PM7_LUMO_Energy_ev	-4.561
PM7_COSMO_Area_square_ang	251.21
PM7_COSMO_Volue_cubic_ang	260.33
PM7_Electron_Affinity_ev	4.561
PM7_Ionization_Energy_ev	12.242
PM7_Energy_Gap_ev	7.681
PM7_Global_Hardness_ev	3.8405
PM7_Global_Softness_ev	0.2603827626611118
PM7_Chemical_Potential_ev	-8.4015
PM7_Electronigativity_ev	8.4015
PM7_Back_Donation_Energy_ev	-0.960125
PM7_Electrophilicity_ev	9.189584982424163
OPENEYE_Name	methyl-[(2-sulfamoylthieno[2,3-b]furan-5-yl)methyl]ammonium
SMILES	c1c2cc(oc2sc1C[NH2+]C)S(=O)(=O)N
Canonical_SMILES	C[NH2+]Cc1cc2c(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)/p+1/fC8H11N2O3S2/h10H,9H2/q+1
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)/p+1
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:26nCCCCCCCCNN+OOOSSHHHHHHHHHHH/rB:;s1s2;d1;d3;d2;;s4;;s7s8;;;s5s6;s4s5;s6s9d11d12;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;3.5953,.7957,0;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;3.5928,.2957,0;3.5978,1.2957,0;4.0953,.7932,0;1.5928,.3057,0;1.5978,1.3057,0;-4.7395,1.266,0;-4.7434,.4,0;2.5928,.3007,0;2.5978,1.3007,0;
Duplicates	CHEMBL103087_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103087_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103087_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103087_p7.sdf