CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195783_s0_p7 (2538514)

Formula C₁₃H₁₃FNS

MW 234.31

InChIKey BTMQBCBKHKAVDG-XSGDTHPKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 3.6653

PSA 44.85

MR 69.0684

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.40828

PM7_Total_Energy_ev -2593.57606

PM7_Electronic_Energy_ev -16494.42988

PM7_Dipole_Debye 6.45656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.212

PM7_LUMO_Energy_ev -3.876

PM7_COSMO_Area_square_ang 240.96

PM7_COSMO_Volue_cubic_ang 271.03

PM7_Electron_Affinity_ev 3.876

PM7_Ionization_Energy_ev 12.212

PM7_Energy_Gap_ev 8.336

PM7_Global_Hardness_ev 4.168

PM7_Global_Softness_ev 0.2399232245681382

PM7_Chemical_Potential_ev -8.044

PM7_Electronigativity_ev 8.044

PM7_Back_Donation_Energy_ev -1.042

PM7_Electrophilicity_ev 7.762228406909789

OPENEYE_Name (4~{R})-4-(2-fluorophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium

SMILES c1ccc(c(c1)C2c3ccsc3CC[NH2+]2)F

Canonical_SMILES Fc1ccccc1[C@H]1[NH2+]CCc2c1ccs2

InChI 1/C13H12FNS/c14-11-4-2-1-3-9(11)13-10-6-8-16-12(10)5-7-15-13/h1-4,6,8,13,15H,5,7H2/p+1/fC13H13FNS/h15H/q+1

InChI_3D 1S/C13H12FNS/c14-11-4-2-1-3-9(11)13-10-6-8-16-12(10)5-7-15-13/h1-4,6,8,13,15H,5,7H2/p+1/t13-/m1/s1

AuxInfo 1/1/N:1,2,3,4,11,5,12,6,7,8,9,10,13,15,14,16/F:m/rA:29cCCCCCCCCCCCCCN+FSHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;d8;s10;s11;s7s8;s12s13;s9;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s14;s14;/rC:-1.8879,-2.4286,0;-1.5508,-3.3701,0;-1.2456,-1.6622,0;-.5613,-3.547,0;2.6938,-.3125,0;3.2858,.5023,0;-.2561,-1.8391,0;1.736,-.0012,0;.0911,-2.7824,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;;1.0755,-2.9583,0;2.6938,1.3169,0;-2.3801,-2.3407,0;-1.8737,-3.7519,0;-1.4162,-1.1922,0;-.3928,-4.0177,0;2.8483,-.788,0;3.7858,.5023,0;.5459,1.8962,0;1.1901,1.8962,0;-.4922,.918,0;-.1729,1.475,0;1.1888,-.8814,0;-.1701,-.4702,0;-.4925,.0863,0;

Duplicates CHEMBL5195783_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195783_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195783_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195783_s0_p7.sdf

Formula	C₁₃H₁₃FNS
MW	234.31
InChIKey	BTMQBCBKHKAVDG-XSGDTHPKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	3.6653
PSA	44.85
MR	69.0684
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.40828
PM7_Total_Energy_ev	-2593.57606
PM7_Electronic_Energy_ev	-16494.42988
PM7_Dipole_Debye	6.45656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.212
PM7_LUMO_Energy_ev	-3.876
PM7_COSMO_Area_square_ang	240.96
PM7_COSMO_Volue_cubic_ang	271.03
PM7_Electron_Affinity_ev	3.876
PM7_Ionization_Energy_ev	12.212
PM7_Energy_Gap_ev	8.336
PM7_Global_Hardness_ev	4.168
PM7_Global_Softness_ev	0.2399232245681382
PM7_Chemical_Potential_ev	-8.044
PM7_Electronigativity_ev	8.044
PM7_Back_Donation_Energy_ev	-1.042
PM7_Electrophilicity_ev	7.762228406909789
OPENEYE_Name	(4~{R})-4-(2-fluorophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium
SMILES	c1ccc(c(c1)C2c3ccsc3CC[NH2+]2)F
Canonical_SMILES	Fc1ccccc1[C@H]1[NH2+]CCc2c1ccs2
InChI	1/C13H12FNS/c14-11-4-2-1-3-9(11)13-10-6-8-16-12(10)5-7-15-13/h1-4,6,8,13,15H,5,7H2/p+1/fC13H13FNS/h15H/q+1
InChI_3D	1S/C13H12FNS/c14-11-4-2-1-3-9(11)13-10-6-8-16-12(10)5-7-15-13/h1-4,6,8,13,15H,5,7H2/p+1/t13-/m1/s1
AuxInfo	1/1/N:1,2,3,4,11,5,12,6,7,8,9,10,13,15,14,16/F:m/rA:29cCCCCCCCCCCCCCN+FSHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;d8;s10;s11;s7s8;s12s13;s9;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s14;s14;/rC:-1.8879,-2.4286,0;-1.5508,-3.3701,0;-1.2456,-1.6622,0;-.5613,-3.547,0;2.6938,-.3125,0;3.2858,.5023,0;-.2561,-1.8391,0;1.736,-.0012,0;.0911,-2.7824,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;;1.0755,-2.9583,0;2.6938,1.3169,0;-2.3801,-2.3407,0;-1.8737,-3.7519,0;-1.4162,-1.1922,0;-.3928,-4.0177,0;2.8483,-.788,0;3.7858,.5023,0;.5459,1.8962,0;1.1901,1.8962,0;-.4922,.918,0;-.1729,1.475,0;1.1888,-.8814,0;-.1701,-.4702,0;-.4925,.0863,0;
Duplicates	CHEMBL5195783_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195783_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195783_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195783_s0_p7.sdf