CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101370_p0 (1449)

Formula C₉H₁₁FN₂O₃S₂

MW 278.32

InChIKey SUYKQOFDCDFXPQ-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 5

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 0.84

logP 3.3728

PSA 121.95

MR 62.5181

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.11168

PM7_Total_Energy_ev -3328.89196

PM7_Electronic_Energy_ev -18357.1496

PM7_Dipole_Debye 2.54233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.088

PM7_LUMO_Energy_ev -0.761

PM7_COSMO_Area_square_ang 277.86

PM7_COSMO_Volue_cubic_ang 286.87

PM7_Electron_Affinity_ev 0.761

PM7_Ionization_Energy_ev 9.088

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -4.9245

PM7_Electronigativity_ev 4.9245

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 2.9122973760057644

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

SMILES c1c2cc(oc2sc1CNCCF)S(=O)(=O)N

Canonical_SMILES FCCNCc1cc2c(s1)oc(c2)S(=O)(=O)N

InChI 1/C9H11FN2O3S2/c10-1-2-12-5-7-3-6-4-8(17(11,13)14)15-9(6)16-7/h3-4,12H,1-2,5H2,(H2,11,13,14)/f/h11H2

InChI_3D 1S/C9H11FN2O3S2/c10-1-2-12-5-7-3-6-4-8(17(11,13)14)15-9(6)16-7/h3-4,12H,1-2,5H2,(H2,11,13,14)

AuxInfo 1/1/N:9,8,1,2,7,3,4,6,5,15,10,11,12,13,14,16,17/E:(13,14)/F:m/E:m/CRV:17.6/rA:28nCCCCCCCCCNNOOOFSSHHHHHHHHHHH/rB:;s1s2;d1;d3;d2;s4;;s8;;s7s8;;;s5s6;s9;s4s5;s6s10d12d13;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;1.5953,.8057,0;3.0996,1.6642,0;3.6039,2.5277,0;-4.4915,.8319,0;2.5953,.8007,0;-3.4869,1.8273,0;-3.496,-.1726,0;-1.8999,1.6292,0;4.1083,3.3912,0;.0083,1.6271,0;-3.4915,.8274,0;.1521,-.4763,0;-2.064,-.4637,0;1.5978,1.3057,0;1.5928,.3057,0;3.5314,1.412,0;2.6678,1.9164,0;4.0357,2.2756,0;3.1722,2.7799,0;-4.7395,1.266,0;-4.7434,.4,0;2.8431,.3664,0;

Duplicates CHEMBL101370_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101370_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101370_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101370_p0.sdf

Formula	C₉H₁₁FN₂O₃S₂
MW	278.32
InChIKey	SUYKQOFDCDFXPQ-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	5
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	0.84
logP	3.3728
PSA	121.95
MR	62.5181
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.11168
PM7_Total_Energy_ev	-3328.89196
PM7_Electronic_Energy_ev	-18357.1496
PM7_Dipole_Debye	2.54233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.088
PM7_LUMO_Energy_ev	-0.761
PM7_COSMO_Area_square_ang	277.86
PM7_COSMO_Volue_cubic_ang	286.87
PM7_Electron_Affinity_ev	0.761
PM7_Ionization_Energy_ev	9.088
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-4.9245
PM7_Electronigativity_ev	4.9245
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	2.9122973760057644
OPENEYE_Name	5-[(2-fluoroethylamino)methyl]thieno[2,3-b]furan-2-sulfonamide
SMILES	c1c2cc(oc2sc1CNCCF)S(=O)(=O)N
Canonical_SMILES	FCCNCc1cc2c(s1)oc(c2)S(=O)(=O)N
InChI	1/C9H11FN2O3S2/c10-1-2-12-5-7-3-6-4-8(17(11,13)14)15-9(6)16-7/h3-4,12H,1-2,5H2,(H2,11,13,14)/f/h11H2
InChI_3D	1S/C9H11FN2O3S2/c10-1-2-12-5-7-3-6-4-8(17(11,13)14)15-9(6)16-7/h3-4,12H,1-2,5H2,(H2,11,13,14)
AuxInfo	1/1/N:9,8,1,2,7,3,4,6,5,15,10,11,12,13,14,16,17/E:(13,14)/F:m/E:m/CRV:17.6/rA:28nCCCCCCCCCNNOOOFSSHHHHHHHHHHH/rB:;s1s2;d1;d3;d2;s4;;s8;;s7s8;;;s5s6;s9;s4s5;s6s10d12d13;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;1.5953,.8057,0;3.0996,1.6642,0;3.6039,2.5277,0;-4.4915,.8319,0;2.5953,.8007,0;-3.4869,1.8273,0;-3.496,-.1726,0;-1.8999,1.6292,0;4.1083,3.3912,0;.0083,1.6271,0;-3.4915,.8274,0;.1521,-.4763,0;-2.064,-.4637,0;1.5978,1.3057,0;1.5928,.3057,0;3.5314,1.412,0;2.6678,1.9164,0;4.0357,2.2756,0;3.1722,2.7799,0;-4.7395,1.266,0;-4.7434,.4,0;2.8431,.3664,0;
Duplicates	CHEMBL101370_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101370_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101370_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101370_p0.sdf