CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188759_p7 (2530755)

Formula C₁₉H₂₆F₂N₂S

MW 352.49

InChIKey UNKKWAWJMYMWNN-LJVFLCMLNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

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 4.56

logP 3.1053

PSA 37.12

MR 101.957

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 296.88828

PM7_Total_Energy_ev -4149.34347

PM7_Electronic_Energy_ev -31910.68944

PM7_Dipole_Debye 17.26005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.596

PM7_LUMO_Energy_ev -6.634

PM7_COSMO_Area_square_ang 376.38

PM7_COSMO_Volue_cubic_ang 445.13

PM7_Electron_Affinity_ev 6.634

PM7_Ionization_Energy_ev 14.596

PM7_Energy_Gap_ev 7.962

PM7_Global_Hardness_ev 3.981

PM7_Global_Softness_ev 0.25119316754584275

PM7_Chemical_Potential_ev -10.615

PM7_Electronigativity_ev 10.615

PM7_Back_Donation_Energy_ev -0.99525

PM7_Electrophilicity_ev 14.152000125596583

OPENEYE_Name (~{R})-[1-[(3,5-difluorophenyl)methyl]piperidin-1-ium-4-yl]methyl-methyl-(3-thienylmethyl)ammonium

SMILES c1cscc1C[NH+](C)CC2CC[NH+](CC2)Cc3cc(cc(c3)F)F

Canonical_SMILES C[N@@H+](Cc1cscc1)C[C@@H]1CC[N@H+](CC1)Cc1cc(F)cc(c1)F

InChI 1/C19H24F2N2S/c1-22(12-16-4-7-24-14-16)11-15-2-5-23(6-3-15)13-17-8-18(20)10-19(21)9-17/h4,7-10,14-15H,2-3,5-6,11-13H2,1H3/p+2/fC19H26F2N2S/h22-23H/q+2

InChI_3D 1S/C19H24F2N2S/c1-22(12-16-4-7-24-14-16)11-15-2-5-23(6-3-15)13-17-8-18(20)10-19(21)9-17/h4,7-10,14-15H,2-3,5-6,11-13H2,1H3/p+2

AuxInfo 1/1/N:16,11,12,1,13,14,5,2,3,4,19,18,17,6,15,7,8,9,10,22,23,21,20,24/E:(2,3)(5,6)(8,9)(18,19)(20,21)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCN+N+FFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;s1d6;d2s3;s2d4;d3s4;;;s11;s12;s11s12;;s8;s7;s15;s13s14s17;s16s18s19;s9;s10;s5s6;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:4.0488,-3.5716,0;-1.433,5.0544,0;-2.7616,3.9385,0;-3.0638,5.647,0;4.4211,-4.4996,0;2.8053,-4.613,0;3.0497,-3.6417,0;-1.7718,4.1135,0;-2.074,5.822,0;-3.4127,4.7043,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.999,-2.7504,0;-1.1275,3.3488,0;2.4077,-2.875,0;1.1236,-1.3417,0;0,2.0104,0;1.7656,-2.1083,0;-1.7311,6.7614,0;-4.3974,4.5301,0;3.6572,-5.1454,0;4.3142,-3.1478,0;-.9406,5.1415,0;-2.931,3.468,0;-3.3843,6.0308,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;.3221,2.3928,0;2.149,-1.7873,0;

Duplicates CHEMBL5188759_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188759_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188759_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188759_p7.sdf

Formula	C₁₉H₂₆F₂N₂S
MW	352.49
InChIKey	UNKKWAWJMYMWNN-LJVFLCMLNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
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	4.56
logP	3.1053
PSA	37.12
MR	101.957
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	296.88828
PM7_Total_Energy_ev	-4149.34347
PM7_Electronic_Energy_ev	-31910.68944
PM7_Dipole_Debye	17.26005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.596
PM7_LUMO_Energy_ev	-6.634
PM7_COSMO_Area_square_ang	376.38
PM7_COSMO_Volue_cubic_ang	445.13
PM7_Electron_Affinity_ev	6.634
PM7_Ionization_Energy_ev	14.596
PM7_Energy_Gap_ev	7.962
PM7_Global_Hardness_ev	3.981
PM7_Global_Softness_ev	0.25119316754584275
PM7_Chemical_Potential_ev	-10.615
PM7_Electronigativity_ev	10.615
PM7_Back_Donation_Energy_ev	-0.99525
PM7_Electrophilicity_ev	14.152000125596583
OPENEYE_Name	(~{R})-[1-[(3,5-difluorophenyl)methyl]piperidin-1-ium-4-yl]methyl-methyl-(3-thienylmethyl)ammonium
SMILES	c1cscc1C[NH+](C)CC2CC[NH+](CC2)Cc3cc(cc(c3)F)F
Canonical_SMILES	C[N@@H+](Cc1cscc1)C[C@@H]1CC[N@H+](CC1)Cc1cc(F)cc(c1)F
InChI	1/C19H24F2N2S/c1-22(12-16-4-7-24-14-16)11-15-2-5-23(6-3-15)13-17-8-18(20)10-19(21)9-17/h4,7-10,14-15H,2-3,5-6,11-13H2,1H3/p+2/fC19H26F2N2S/h22-23H/q+2
InChI_3D	1S/C19H24F2N2S/c1-22(12-16-4-7-24-14-16)11-15-2-5-23(6-3-15)13-17-8-18(20)10-19(21)9-17/h4,7-10,14-15H,2-3,5-6,11-13H2,1H3/p+2
AuxInfo	1/1/N:16,11,12,1,13,14,5,2,3,4,19,18,17,6,15,7,8,9,10,22,23,21,20,24/E:(2,3)(5,6)(8,9)(18,19)(20,21)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCN+N+FFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;s1d6;d2s3;s2d4;d3s4;;;s11;s12;s11s12;;s8;s7;s15;s13s14s17;s16s18s19;s9;s10;s5s6;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:4.0488,-3.5716,0;-1.433,5.0544,0;-2.7616,3.9385,0;-3.0638,5.647,0;4.4211,-4.4996,0;2.8053,-4.613,0;3.0497,-3.6417,0;-1.7718,4.1135,0;-2.074,5.822,0;-3.4127,4.7043,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.999,-2.7504,0;-1.1275,3.3488,0;2.4077,-2.875,0;1.1236,-1.3417,0;0,2.0104,0;1.7656,-2.1083,0;-1.7311,6.7614,0;-4.3974,4.5301,0;3.6572,-5.1454,0;4.3142,-3.1478,0;-.9406,5.1415,0;-2.931,3.468,0;-3.3843,6.0308,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;.3221,2.3928,0;2.149,-1.7873,0;
Duplicates	CHEMBL5188759_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188759_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188759_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188759_p7.sdf