CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189143_p7 (2531193)

Formula C₉H₁₃FNS

MW 186.27

InChIKey BBQXJWALOWPPOB-GMVAYBITNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 1.3008

PSA 52.94

MR 52.5361

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.39519

PM7_Total_Energy_ev -2102.58174

PM7_Electronic_Energy_ev -10678.26493

PM7_Dipole_Debye 23.85675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.089

PM7_LUMO_Energy_ev -4.235

PM7_COSMO_Area_square_ang 225.41

PM7_COSMO_Volue_cubic_ang 230.15

PM7_Electron_Affinity_ev 4.235

PM7_Ionization_Energy_ev 12.089

PM7_Energy_Gap_ev 7.854

PM7_Global_Hardness_ev 3.927

PM7_Global_Softness_ev 0.2546473134708429

PM7_Chemical_Potential_ev -8.162

PM7_Electronigativity_ev 8.162

PM7_Back_Donation_Energy_ev -0.98175

PM7_Electrophilicity_ev 8.48207843137255

OPENEYE_Name 2-[(3-fluorophenyl)methylsulfanyl]ethylammonium

SMILES c1cc(cc(c1)F)CSCC[NH3+]

Canonical_SMILES [NH3+]CCSCc1cccc(c1)F

InChI 1/C9H12FNS/c10-9-3-1-2-8(6-9)7-12-5-4-11/h1-3,6H,4-5,7,11H2/p+1/fC9H13FNS/h11H/q+1

InChI_3D 1S/C9H12FNS/c10-9-3-1-2-8(6-9)7-12-5-4-11/h1-3,6H,4-5,7,11H2/p+1

AuxInfo 1/1/N:1,2,3,8,9,4,7,5,6,11,10,12/F:m/rA:25nCCCCCCCCCN+FSHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s8;s6;s7s9;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;4.3287,-1.5075,0;3.4634,-1.0063,0;5.194,-2.0088,0;0,3.0104,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;4.0781,-1.9402,0;4.5793,-1.0749,0;3.714,-.5736,0;3.2128,-1.4389,0;5.4446,-1.5761,0;4.9434,-2.4414,0;5.6266,-2.2594,0;

Duplicates CHEMBL5189143_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189143_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189143_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189143_p7.sdf

Formula	C₉H₁₃FNS
MW	186.27
InChIKey	BBQXJWALOWPPOB-GMVAYBITNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	1.3008
PSA	52.94
MR	52.5361
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.39519
PM7_Total_Energy_ev	-2102.58174
PM7_Electronic_Energy_ev	-10678.26493
PM7_Dipole_Debye	23.85675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.089
PM7_LUMO_Energy_ev	-4.235
PM7_COSMO_Area_square_ang	225.41
PM7_COSMO_Volue_cubic_ang	230.15
PM7_Electron_Affinity_ev	4.235
PM7_Ionization_Energy_ev	12.089
PM7_Energy_Gap_ev	7.854
PM7_Global_Hardness_ev	3.927
PM7_Global_Softness_ev	0.2546473134708429
PM7_Chemical_Potential_ev	-8.162
PM7_Electronigativity_ev	8.162
PM7_Back_Donation_Energy_ev	-0.98175
PM7_Electrophilicity_ev	8.48207843137255
OPENEYE_Name	2-[(3-fluorophenyl)methylsulfanyl]ethylammonium
SMILES	c1cc(cc(c1)F)CSCC[NH3+]
Canonical_SMILES	[NH3+]CCSCc1cccc(c1)F
InChI	1/C9H12FNS/c10-9-3-1-2-8(6-9)7-12-5-4-11/h1-3,6H,4-5,7,11H2/p+1/fC9H13FNS/h11H/q+1
InChI_3D	1S/C9H12FNS/c10-9-3-1-2-8(6-9)7-12-5-4-11/h1-3,6H,4-5,7,11H2/p+1
AuxInfo	1/1/N:1,2,3,8,9,4,7,5,6,11,10,12/F:m/rA:25nCCCCCCCCCN+FSHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s8;s6;s7s9;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;4.3287,-1.5075,0;3.4634,-1.0063,0;5.194,-2.0088,0;0,3.0104,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;4.0781,-1.9402,0;4.5793,-1.0749,0;3.714,-.5736,0;3.2128,-1.4389,0;5.4446,-1.5761,0;4.9434,-2.4414,0;5.6266,-2.2594,0;
Duplicates	CHEMBL5189143_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189143_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189143_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189143_p7.sdf