CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191031_p7 (2533306)

Formula C₂₀H₂₉FN₂S

MW 348.52

InChIKey KZELSPPSUQOMHT-VTGVTQPTNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 3.0087

PSA 37.12

MR 106.806

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 330.87142

PM7_Total_Energy_ev -3847.44832

PM7_Electronic_Energy_ev -31084.81813

PM7_Dipole_Debye 14.72911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.174

PM7_LUMO_Energy_ev -6.414

PM7_COSMO_Area_square_ang 385.19

PM7_COSMO_Volue_cubic_ang 454.15

PM7_Electron_Affinity_ev 6.414

PM7_Ionization_Energy_ev 14.174

PM7_Energy_Gap_ev 7.76

PM7_Global_Hardness_ev 3.88

PM7_Global_Softness_ev 0.25773195876288657

PM7_Chemical_Potential_ev -10.294

PM7_Electronigativity_ev 10.294

PM7_Back_Donation_Energy_ev -0.97

PM7_Electrophilicity_ev 13.655468556701031

OPENEYE_Name (~{R})-[1-[2-(2-fluorophenyl)ethyl]piperidin-1-ium-4-yl]methyl-methyl-(3-thienylmethyl)ammonium

SMILES c1ccc(c(c1)CC[NH+]2CCC(CC2)C[NH+](C)Cc3ccsc3)F

Canonical_SMILES C[N@@H+](Cc1ccsc1)C[C@@H]1CC[N@H+](CC1)CCc1ccccc1F

InChI 1/C20H27FN2S/c1-22(15-18-9-13-24-16-18)14-17-6-10-23(11-7-17)12-8-19-4-2-3-5-20(19)21/h2-5,9,13,16-17H,6-8,10-12,14-15H2,1H3/p+2/fC20H29FN2S/h22-23H/q+2

InChI_3D 1S/C20H27FN2S/c1-22(15-18-9-13-24-16-18)14-17-6-10-23(11-7-17)12-8-19-4-2-3-5-20(19)21/h2-5,9,13,16-17H,6-8,10-12,14-15H2,1H3/p+2

AuxInfo 1/1/N:16,1,2,3,4,11,12,17,5,13,14,20,6,19,18,7,15,9,8,10,23,22,21,24/E:(6,7)(10,11)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+N+FSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5d7;d4s8;;;s11;s12;s11s12;;s8;s9;s15;s17;s13s14s20;s16s18s19;s10;s6s7;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:-4.0495,5.4637,0;-3.7148,6.406,0;-3.4052,4.6989,0;-2.7258,6.5855,0;4.0488,-3.5716,0;4.4211,-4.4996,0;2.8053,-4.613,0;-2.4161,4.8783,0;3.0497,-3.6417,0;-2.0714,5.8225,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.999,-2.7504,0;-1.7718,4.1135,0;2.4077,-2.875,0;1.1236,-1.3417,0;-1.1275,3.3488,0;0,2.0104,0;1.7656,-2.1083,0;-1.0875,6.001,0;3.6572,-5.1454,0;-4.5415,5.3744,0;-4.0387,6.787,0;-3.5745,4.2285,0;-2.5585,7.0566,0;4.3142,-3.1478,0;4.9064,-4.6202,0;2.3415,-4.7997,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.32,-3.1337,0;.6156,-3.0714,0;.6779,-2.367,0;-1.3894,4.4357,0;-2.1542,3.7914,0;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;2.149,-1.7873,0;

Duplicates CHEMBL5191031_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191031_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191031_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191031_p7.sdf

Formula	C₂₀H₂₉FN₂S
MW	348.52
InChIKey	KZELSPPSUQOMHT-VTGVTQPTNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	3.0087
PSA	37.12
MR	106.806
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	330.87142
PM7_Total_Energy_ev	-3847.44832
PM7_Electronic_Energy_ev	-31084.81813
PM7_Dipole_Debye	14.72911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.174
PM7_LUMO_Energy_ev	-6.414
PM7_COSMO_Area_square_ang	385.19
PM7_COSMO_Volue_cubic_ang	454.15
PM7_Electron_Affinity_ev	6.414
PM7_Ionization_Energy_ev	14.174
PM7_Energy_Gap_ev	7.76
PM7_Global_Hardness_ev	3.88
PM7_Global_Softness_ev	0.25773195876288657
PM7_Chemical_Potential_ev	-10.294
PM7_Electronigativity_ev	10.294
PM7_Back_Donation_Energy_ev	-0.97
PM7_Electrophilicity_ev	13.655468556701031
OPENEYE_Name	(~{R})-[1-[2-(2-fluorophenyl)ethyl]piperidin-1-ium-4-yl]methyl-methyl-(3-thienylmethyl)ammonium
SMILES	c1ccc(c(c1)CC[NH+]2CCC(CC2)C[NH+](C)Cc3ccsc3)F
Canonical_SMILES	C[N@@H+](Cc1ccsc1)C[C@@H]1CC[N@H+](CC1)CCc1ccccc1F
InChI	1/C20H27FN2S/c1-22(15-18-9-13-24-16-18)14-17-6-10-23(11-7-17)12-8-19-4-2-3-5-20(19)21/h2-5,9,13,16-17H,6-8,10-12,14-15H2,1H3/p+2/fC20H29FN2S/h22-23H/q+2
InChI_3D	1S/C20H27FN2S/c1-22(15-18-9-13-24-16-18)14-17-6-10-23(11-7-17)12-8-19-4-2-3-5-20(19)21/h2-5,9,13,16-17H,6-8,10-12,14-15H2,1H3/p+2
AuxInfo	1/1/N:16,1,2,3,4,11,12,17,5,13,14,20,6,19,18,7,15,9,8,10,23,22,21,24/E:(6,7)(10,11)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+N+FSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5d7;d4s8;;;s11;s12;s11s12;;s8;s9;s15;s17;s13s14s20;s16s18s19;s10;s6s7;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:-4.0495,5.4637,0;-3.7148,6.406,0;-3.4052,4.6989,0;-2.7258,6.5855,0;4.0488,-3.5716,0;4.4211,-4.4996,0;2.8053,-4.613,0;-2.4161,4.8783,0;3.0497,-3.6417,0;-2.0714,5.8225,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.999,-2.7504,0;-1.7718,4.1135,0;2.4077,-2.875,0;1.1236,-1.3417,0;-1.1275,3.3488,0;0,2.0104,0;1.7656,-2.1083,0;-1.0875,6.001,0;3.6572,-5.1454,0;-4.5415,5.3744,0;-4.0387,6.787,0;-3.5745,4.2285,0;-2.5585,7.0566,0;4.3142,-3.1478,0;4.9064,-4.6202,0;2.3415,-4.7997,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.32,-3.1337,0;.6156,-3.0714,0;.6779,-2.367,0;-1.3894,4.4357,0;-2.1542,3.7914,0;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;2.149,-1.7873,0;
Duplicates	CHEMBL5191031_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191031_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191031_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191031_p7.sdf