CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195831_p7 (2538569)

Formula C₁₇H₁₉F₆N₂O₂

MW 397.35

InChIKey GHZNRGFUIMHIST-DBNUDHORNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 2.6401

PSA 69.96

MR 87.169

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.40073

PM7_Total_Energy_ev -6095.46178

PM7_Electronic_Energy_ev -41811.63004

PM7_Dipole_Debye 21.94151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.804

PM7_LUMO_Energy_ev -4.947

PM7_COSMO_Area_square_ang 374.27

PM7_COSMO_Volue_cubic_ang 428.3

PM7_Electron_Affinity_ev 4.947

PM7_Ionization_Energy_ev 12.804

PM7_Energy_Gap_ev 7.857

PM7_Global_Hardness_ev 3.9285

PM7_Global_Softness_ev 0.2545500827287769

PM7_Chemical_Potential_ev -8.8755

PM7_Electronigativity_ev 8.8755

PM7_Back_Donation_Energy_ev -0.982125

PM7_Electrophilicity_ev 10.026027777777777

OPENEYE_Name [(2~{S})-2-[2,8-bis(trifluoromethyl)-4-quinolyl]-2-hydroxy-ethyl]-(2-hydroxy-1,1-dimethyl-ethyl)ammonium

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

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

InChI 1/C17H18F6N2O2/c1-15(2,8-26)24-7-12(27)10-6-13(17(21,22)23)25-14-9(10)4-3-5-11(14)16(18,19)20/h3-6,12,24,26-27H,7-8H2,1-2H3/p+1/fC17H19F6N2O2/h24H/q+1

InChI_3D 1S/C17H18F6N2O2/c1-15(2,8-26)24-7-12(27)10-6-13(17(21,22)23)25-14-9(10)4-3-5-11(14)16(18,19)20/h3-6,12,24,26-27H,7-8H2,1-2H3/p+1/t12-/m1/s1

AuxInfo 1/1/N:10,11,1,2,3,4,12,13,5,7,6,14,9,8,17,15,16,22,23,24,25,26,27,19,18,20,21/E:(1,2)(18,19,20)(21,22,23)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCNN+OOFFFFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4s5;d5s6;s4;;;;;s7s12;s6;s9;s10s11s13;s8d9;s12s17;s13;s14;s15;s15;s15;s16;s16;s16;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s19;s20;s21;s19;/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;2.576,-5.5052,0;3.5816,-4.5108,0;2.5927,-2.5053,0;1.5816,-4.4997,0;2.5983,-1.5053,0;.8707,2.5185,0;4.3535,1.4968,0;2.5816,-4.5052,0;2.6125,1.5125,0;2.5872,-3.5053,0;.5816,-4.4941,0;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;2.076,-5.5024,0;3.076,-5.508,0;2.5732,-6.0052,0;3.5788,-5.0108,0;3.5844,-4.0108,0;4.0816,-4.5136,0;2.0928,-2.5025,0;3.0927,-2.5081,0;1.5844,-3.9997,0;1.5788,-4.9997,0;2.0983,-1.5025,0;3.0872,-3.508,0;.334,-4.0597,0;3.8459,-1.9453,0;2.0872,-3.5025,0;

Duplicates CHEMBL5195831_p7;CHEMBL5197256_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195831_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195831_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195831_p7.sdf

Formula	C₁₇H₁₉F₆N₂O₂
MW	397.35
InChIKey	GHZNRGFUIMHIST-DBNUDHORNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	2.6401
PSA	69.96
MR	87.169
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.40073
PM7_Total_Energy_ev	-6095.46178
PM7_Electronic_Energy_ev	-41811.63004
PM7_Dipole_Debye	21.94151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.804
PM7_LUMO_Energy_ev	-4.947
PM7_COSMO_Area_square_ang	374.27
PM7_COSMO_Volue_cubic_ang	428.3
PM7_Electron_Affinity_ev	4.947
PM7_Ionization_Energy_ev	12.804
PM7_Energy_Gap_ev	7.857
PM7_Global_Hardness_ev	3.9285
PM7_Global_Softness_ev	0.2545500827287769
PM7_Chemical_Potential_ev	-8.8755
PM7_Electronigativity_ev	8.8755
PM7_Back_Donation_Energy_ev	-0.982125
PM7_Electrophilicity_ev	10.026027777777777
OPENEYE_Name	[(2~{S})-2-[2,8-bis(trifluoromethyl)-4-quinolyl]-2-hydroxy-ethyl]-(2-hydroxy-1,1-dimethyl-ethyl)ammonium
SMILES	c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(C[NH2+]C(C)(C)CO)O
Canonical_SMILES	OCC([NH2+]C[C@H](c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F)O)(C)C
InChI	1/C17H18F6N2O2/c1-15(2,8-26)24-7-12(27)10-6-13(17(21,22)23)25-14-9(10)4-3-5-11(14)16(18,19)20/h3-6,12,24,26-27H,7-8H2,1-2H3/p+1/fC17H19F6N2O2/h24H/q+1
InChI_3D	1S/C17H18F6N2O2/c1-15(2,8-26)24-7-12(27)10-6-13(17(21,22)23)25-14-9(10)4-3-5-11(14)16(18,19)20/h3-6,12,24,26-27H,7-8H2,1-2H3/p+1/t12-/m1/s1
AuxInfo	1/1/N:10,11,1,2,3,4,12,13,5,7,6,14,9,8,17,15,16,22,23,24,25,26,27,19,18,20,21/E:(1,2)(18,19,20)(21,22,23)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCNN+OOFFFFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4s5;d5s6;s4;;;;;s7s12;s6;s9;s10s11s13;s8d9;s12s17;s13;s14;s15;s15;s15;s16;s16;s16;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s19;s20;s21;s19;/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;2.576,-5.5052,0;3.5816,-4.5108,0;2.5927,-2.5053,0;1.5816,-4.4997,0;2.5983,-1.5053,0;.8707,2.5185,0;4.3535,1.4968,0;2.5816,-4.5052,0;2.6125,1.5125,0;2.5872,-3.5053,0;.5816,-4.4941,0;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;2.076,-5.5024,0;3.076,-5.508,0;2.5732,-6.0052,0;3.5788,-5.0108,0;3.5844,-4.0108,0;4.0816,-4.5136,0;2.0928,-2.5025,0;3.0927,-2.5081,0;1.5844,-3.9997,0;1.5788,-4.9997,0;2.0983,-1.5025,0;3.0872,-3.508,0;.334,-4.0597,0;3.8459,-1.9453,0;2.0872,-3.5025,0;
Duplicates	CHEMBL5195831_p7;CHEMBL5197256_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195831_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195831_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195831_p7.sdf