CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101370_p7 (1450)

Formula C₉H₁₂FN₂O₃S₂

MW 279.33

InChIKey SUYKQOFDCDFXPQ-GJEXMJHZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 5

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 0.84

logP 1.9557

PSA 126.53

MR 63.7758

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.2338

PM7_Total_Energy_ev -3335.64917

PM7_Electronic_Energy_ev -18695.16057

PM7_Dipole_Debye 14.6834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.297

PM7_LUMO_Energy_ev -4.675

PM7_COSMO_Area_square_ang 279.5

PM7_COSMO_Volue_cubic_ang 288.8

PM7_Electron_Affinity_ev 4.675

PM7_Ionization_Energy_ev 12.297

PM7_Energy_Gap_ev 7.622

PM7_Global_Hardness_ev 3.811

PM7_Global_Softness_ev 0.26239832065074786

PM7_Chemical_Potential_ev -8.486

PM7_Electronigativity_ev 8.486

PM7_Back_Donation_Energy_ev -0.95275

PM7_Electrophilicity_ev 9.44793964838625

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

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

Canonical_SMILES FCC[NH2+]Cc1cc2c(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)/p+1/fC9H12FN2O3S2/h12H,11H2/q+1

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)/p+1

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:29nCCCCCCCCCNN+OOOFSSHHHHHHHHHHHH/rB:;s1s2;d1;d3;d2;s4;;s8;;s7s8;;;s5s6;s9;s4s5;s6s10d12d13;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;1.5953,.8057,0;3.5953,.7957,0;4.5952,.7907,0;-4.4915,.8319,0;2.5953,.8007,0;-3.4869,1.8273,0;-3.496,-.1726,0;-1.8999,1.6292,0;5.5952,.7857,0;.0083,1.6271,0;-3.4915,.8274,0;.1521,-.4763,0;-2.064,-.4637,0;1.5978,1.3057,0;1.5928,.3057,0;3.5928,.2957,0;3.5978,1.2957,0;4.5927,.2907,0;4.5978,1.2907,0;-4.7395,1.266,0;-4.7434,.4,0;2.5978,1.3007,0;2.5928,.3007,0;

Duplicates CHEMBL101370_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101370_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101370_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101370_p7.sdf

Formula	C₉H₁₂FN₂O₃S₂
MW	279.33
InChIKey	SUYKQOFDCDFXPQ-GJEXMJHZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	5
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	0.84
logP	1.9557
PSA	126.53
MR	63.7758
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.2338
PM7_Total_Energy_ev	-3335.64917
PM7_Electronic_Energy_ev	-18695.16057
PM7_Dipole_Debye	14.6834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.297
PM7_LUMO_Energy_ev	-4.675
PM7_COSMO_Area_square_ang	279.5
PM7_COSMO_Volue_cubic_ang	288.8
PM7_Electron_Affinity_ev	4.675
PM7_Ionization_Energy_ev	12.297
PM7_Energy_Gap_ev	7.622
PM7_Global_Hardness_ev	3.811
PM7_Global_Softness_ev	0.26239832065074786
PM7_Chemical_Potential_ev	-8.486
PM7_Electronigativity_ev	8.486
PM7_Back_Donation_Energy_ev	-0.95275
PM7_Electrophilicity_ev	9.44793964838625
OPENEYE_Name	2-fluoroethyl-[(2-sulfamoylthieno[2,3-b]furan-5-yl)methyl]ammonium
SMILES	c1c2cc(oc2sc1C[NH2+]CCF)S(=O)(=O)N
Canonical_SMILES	FCC[NH2+]Cc1cc2c(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)/p+1/fC9H12FN2O3S2/h12H,11H2/q+1
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)/p+1
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:29nCCCCCCCCCNN+OOOFSSHHHHHHHHHHHH/rB:;s1s2;d1;d3;d2;s4;;s8;;s7s8;;;s5s6;s9;s4s5;s6s10d12d13;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;1.5953,.8057,0;3.5953,.7957,0;4.5952,.7907,0;-4.4915,.8319,0;2.5953,.8007,0;-3.4869,1.8273,0;-3.496,-.1726,0;-1.8999,1.6292,0;5.5952,.7857,0;.0083,1.6271,0;-3.4915,.8274,0;.1521,-.4763,0;-2.064,-.4637,0;1.5978,1.3057,0;1.5928,.3057,0;3.5928,.2957,0;3.5978,1.2957,0;4.5927,.2907,0;4.5978,1.2907,0;-4.7395,1.266,0;-4.7434,.4,0;2.5978,1.3007,0;2.5928,.3007,0;
Duplicates	CHEMBL101370_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101370_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101370_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101370_p7.sdf