CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191501_p7 (2533835)

Formula C₂₀H₂₅F₆N₂O

MW 423.43

InChIKey VAZHAININDSLSH-IFWVBSJJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.59

logP 4.8396

PSA 49.73

MR 100.39

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.33282

PM7_Total_Energy_ev -6250.23037

PM7_Electronic_Energy_ev -43893.65168

PM7_Dipole_Debye 18.3861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.772

PM7_LUMO_Energy_ev -4.909

PM7_COSMO_Area_square_ang 435.36

PM7_COSMO_Volue_cubic_ang 481.32

PM7_Electron_Affinity_ev 4.909

PM7_Ionization_Energy_ev 12.772

PM7_Energy_Gap_ev 7.863

PM7_Global_Hardness_ev 3.9315

PM7_Global_Softness_ev 0.2543558438255119

PM7_Chemical_Potential_ev -8.8405

PM7_Electronigativity_ev 8.8405

PM7_Back_Donation_Energy_ev -0.982875

PM7_Electrophilicity_ev 9.93951929924965

OPENEYE_Name [(2~{R})-2-[2,8-bis(trifluoromethyl)-4-quinolyl]-2-hydroxy-ethyl]-heptyl-ammonium

SMILES c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(C[NH2+]CCCCCCC)O

Canonical_SMILES CCCCCCC[NH2+]C[C@@H](c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F)O

InChI 1/C20H24F6N2O/c1-2-3-4-5-6-10-27-12-16(29)14-11-17(20(24,25)26)28-18-13(14)8-7-9-15(18)19(21,22)23/h7-9,11,16,27,29H,2-6,10,12H2,1H3/p+1/fC20H25F6N2O/h27H/q+1

InChI_3D 1S/C20H24F6N2O/c1-2-3-4-5-6-10-27-12-16(29)14-11-17(20(24,25)26)28-18-13(14)8-7-9-15(18)19(21,22)23/h7-9,11,16,27,29H,2-6,10,12H2,1H3/p+1/t16-/m0/s1

AuxInfo 1/1/N:10,11,12,13,14,15,1,2,3,16,4,17,5,7,6,18,9,8,19,20,24,25,26,27,28,29,22,21,23/E:(21,22,23)(24,25,26)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNN+OFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4s5;d5s6;s4;;s10;s11;s12;s13;s14;s15;;s7s17;s6;s9;s8d9;s16s17;s18;s19;s19;s19;s20;s20;s20;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s23;s22;/rC:;.8707,-.4993,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;.8707,1.5185,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;2.5481,-10.5051,0;2.5537,-9.5052,0;2.5593,-8.5052,0;2.5649,-7.5052,0;2.5704,-6.5052,0;2.576,-5.5052,0;2.5816,-4.5052,0;2.5927,-2.5053,0;2.5983,-1.5053,0;.8707,2.5185,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5872,-3.5053,0;3.5983,-1.5109,0;-.1293,2.5185,0;1.8707,2.5185,0;.8707,3.5185,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;3.0481,-10.5079,0;2.0482,-10.5024,0;2.5454,-11.0051,0;2.0537,-9.5024,0;3.0537,-9.5079,0;2.0593,-8.5024,0;3.0593,-8.508,0;2.0649,-7.5024,0;3.0649,-7.508,0;2.0705,-6.5024,0;3.0704,-6.508,0;2.076,-5.5024,0;3.076,-5.508,0;2.0816,-4.5024,0;3.0816,-4.508,0;3.0927,-2.5081,0;2.0928,-2.5025,0;2.0983,-1.5025,0;2.0872,-3.5025,0;3.8459,-1.9453,0;3.0872,-3.508,0;

Duplicates CHEMBL5191501_p7;CHEMBL5204309_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191501_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191501_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191501_p7.sdf

Formula	C₂₀H₂₅F₆N₂O
MW	423.43
InChIKey	VAZHAININDSLSH-IFWVBSJJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.59
logP	4.8396
PSA	49.73
MR	100.39
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.33282
PM7_Total_Energy_ev	-6250.23037
PM7_Electronic_Energy_ev	-43893.65168
PM7_Dipole_Debye	18.3861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.772
PM7_LUMO_Energy_ev	-4.909
PM7_COSMO_Area_square_ang	435.36
PM7_COSMO_Volue_cubic_ang	481.32
PM7_Electron_Affinity_ev	4.909
PM7_Ionization_Energy_ev	12.772
PM7_Energy_Gap_ev	7.863
PM7_Global_Hardness_ev	3.9315
PM7_Global_Softness_ev	0.2543558438255119
PM7_Chemical_Potential_ev	-8.8405
PM7_Electronigativity_ev	8.8405
PM7_Back_Donation_Energy_ev	-0.982875
PM7_Electrophilicity_ev	9.93951929924965
OPENEYE_Name	[(2~{R})-2-[2,8-bis(trifluoromethyl)-4-quinolyl]-2-hydroxy-ethyl]-heptyl-ammonium
SMILES	c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(C[NH2+]CCCCCCC)O
Canonical_SMILES	CCCCCCC[NH2+]C[C@@H](c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F)O
InChI	1/C20H24F6N2O/c1-2-3-4-5-6-10-27-12-16(29)14-11-17(20(24,25)26)28-18-13(14)8-7-9-15(18)19(21,22)23/h7-9,11,16,27,29H,2-6,10,12H2,1H3/p+1/fC20H25F6N2O/h27H/q+1
InChI_3D	1S/C20H24F6N2O/c1-2-3-4-5-6-10-27-12-16(29)14-11-17(20(24,25)26)28-18-13(14)8-7-9-15(18)19(21,22)23/h7-9,11,16,27,29H,2-6,10,12H2,1H3/p+1/t16-/m0/s1
AuxInfo	1/1/N:10,11,12,13,14,15,1,2,3,16,4,17,5,7,6,18,9,8,19,20,24,25,26,27,28,29,22,21,23/E:(21,22,23)(24,25,26)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNN+OFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4s5;d5s6;s4;;s10;s11;s12;s13;s14;s15;;s7s17;s6;s9;s8d9;s16s17;s18;s19;s19;s19;s20;s20;s20;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s23;s22;/rC:;.8707,-.4993,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;.8707,1.5185,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;2.5481,-10.5051,0;2.5537,-9.5052,0;2.5593,-8.5052,0;2.5649,-7.5052,0;2.5704,-6.5052,0;2.576,-5.5052,0;2.5816,-4.5052,0;2.5927,-2.5053,0;2.5983,-1.5053,0;.8707,2.5185,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5872,-3.5053,0;3.5983,-1.5109,0;-.1293,2.5185,0;1.8707,2.5185,0;.8707,3.5185,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;3.0481,-10.5079,0;2.0482,-10.5024,0;2.5454,-11.0051,0;2.0537,-9.5024,0;3.0537,-9.5079,0;2.0593,-8.5024,0;3.0593,-8.508,0;2.0649,-7.5024,0;3.0649,-7.508,0;2.0705,-6.5024,0;3.0704,-6.508,0;2.076,-5.5024,0;3.076,-5.508,0;2.0816,-4.5024,0;3.0816,-4.508,0;3.0927,-2.5081,0;2.0928,-2.5025,0;2.0983,-1.5025,0;2.0872,-3.5025,0;3.8459,-1.9453,0;3.0872,-3.508,0;
Duplicates	CHEMBL5191501_p7;CHEMBL5204309_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191501_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191501_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191501_p7.sdf