CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189143_p0 (2531192)

Formula C₉H₁₂FNS

MW 185.26

InChIKey BBQXJWALOWPPOB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.7179

PSA 51.32

MR 51.2784

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.98555

PM7_Total_Energy_ev -2095.86283

PM7_Electronic_Energy_ev -10466.08235

PM7_Dipole_Debye 3.68602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 223.37

PM7_COSMO_Volue_cubic_ang 227.87

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 8.371

PM7_Global_Hardness_ev 4.1855

PM7_Global_Softness_ev 0.23892008123282762

PM7_Chemical_Potential_ev -4.5745

PM7_Electronigativity_ev 4.5745

PM7_Back_Donation_Energy_ev -1.046375

PM7_Electrophilicity_ev 2.4998268128061163

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

SMILES c1cc(cc(c1)F)CSCCN

Canonical_SMILES NCCSCc1cccc(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

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

AuxInfo 1/0/N:1,2,3,8,9,4,7,5,6,11,10,12/rA:24nCCCCCCCCCNFSHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s8;s6;s7s9;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;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;1.4822,-.4364,0;1.9834,.4289,0;4.0781,-1.9402,0;4.5793,-1.0749,0;3.714,-.5736,0;3.2128,-1.4389,0;5.1933,-2.5088,0;5.6274,-1.7594,0;

Duplicates CHEMBL5189143_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189143_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189143_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189143_p0.sdf

Formula	C₉H₁₂FNS
MW	185.26
InChIKey	BBQXJWALOWPPOB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.7179
PSA	51.32
MR	51.2784
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.98555
PM7_Total_Energy_ev	-2095.86283
PM7_Electronic_Energy_ev	-10466.08235
PM7_Dipole_Debye	3.68602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	223.37
PM7_COSMO_Volue_cubic_ang	227.87
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	8.371
PM7_Global_Hardness_ev	4.1855
PM7_Global_Softness_ev	0.23892008123282762
PM7_Chemical_Potential_ev	-4.5745
PM7_Electronigativity_ev	4.5745
PM7_Back_Donation_Energy_ev	-1.046375
PM7_Electrophilicity_ev	2.4998268128061163
OPENEYE_Name	2-[(3-fluorophenyl)methylsulfanyl]ethanamine
SMILES	c1cc(cc(c1)F)CSCCN
Canonical_SMILES	NCCSCc1cccc(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
InChI_3D	1S/C9H12FNS/c10-9-3-1-2-8(6-9)7-12-5-4-11/h1-3,6H,4-5,7,11H2
AuxInfo	1/0/N:1,2,3,8,9,4,7,5,6,11,10,12/rA:24nCCCCCCCCCNFSHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s8;s6;s7s9;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;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;1.4822,-.4364,0;1.9834,.4289,0;4.0781,-1.9402,0;4.5793,-1.0749,0;3.714,-.5736,0;3.2128,-1.4389,0;5.1933,-2.5088,0;5.6274,-1.7594,0;
Duplicates	CHEMBL5189143_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189143_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189143_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189143_p0.sdf