CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195831_p0 (2538568)

Formula C₁₇H₁₈F₆N₂O₂

MW 396.34

InChIKey GHZNRGFUIMHIST-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 4.0572

PSA 65.38

MR 85.9113

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -350.02982

PM7_Total_Energy_ev -6088.63597

PM7_Electronic_Energy_ev -41523.27903

PM7_Dipole_Debye 6.09869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.489

PM7_LUMO_Energy_ev -2.261

PM7_COSMO_Area_square_ang 370.99

PM7_COSMO_Volue_cubic_ang 425.21

PM7_Electron_Affinity_ev 2.261

PM7_Ionization_Energy_ev 9.489

PM7_Energy_Gap_ev 7.228

PM7_Global_Hardness_ev 3.614

PM7_Global_Softness_ev 0.27670171555063644

PM7_Chemical_Potential_ev -5.875

PM7_Electronigativity_ev 5.875

PM7_Back_Donation_Energy_ev -0.9035

PM7_Electrophilicity_ev 4.775266325401217

OPENEYE_Name 2-[[(2~{S})-2-[2,8-bis(trifluoromethyl)-4-quinolyl]-2-hydroxy-ethyl]amino]-2-methyl-propan-1-ol

SMILES c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(CNC(C)(C)CO)O

Canonical_SMILES OCC(NC[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

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/t12-/m1/s1

AuxInfo 1/0/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)/rA:45cCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHHHHHHHHHH/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;/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;.8496,-4.4956,0;2.2135,-4.8692,0;2.5927,-2.5053,0;1.2232,-3.1316,0;2.5983,-1.5053,0;.8707,2.5185,0;4.3535,1.4968,0;1.7184,-4.0004,0;2.6125,1.5125,0;2.5872,-3.5053,0;.728,-2.2628,0;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;.602,-4.0612,0;1.0972,-4.93,0;.4152,-4.7432,0;1.7791,-5.1168,0;2.6479,-4.6216,0;2.4611,-5.3036,0;2.0928,-2.5025,0;3.0927,-2.5081,0;.7888,-3.3792,0;1.6576,-2.884,0;2.0983,-1.5025,0;3.0188,-3.7577,0;.2281,-2.26,0;3.8459,-1.9453,0;

Duplicates CHEMBL5195831_p0;CHEMBL5197256_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195831_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195831_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195831_p0.sdf

Formula	C₁₇H₁₈F₆N₂O₂
MW	396.34
InChIKey	GHZNRGFUIMHIST-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	4.0572
PSA	65.38
MR	85.9113
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-350.02982
PM7_Total_Energy_ev	-6088.63597
PM7_Electronic_Energy_ev	-41523.27903
PM7_Dipole_Debye	6.09869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.489
PM7_LUMO_Energy_ev	-2.261
PM7_COSMO_Area_square_ang	370.99
PM7_COSMO_Volue_cubic_ang	425.21
PM7_Electron_Affinity_ev	2.261
PM7_Ionization_Energy_ev	9.489
PM7_Energy_Gap_ev	7.228
PM7_Global_Hardness_ev	3.614
PM7_Global_Softness_ev	0.27670171555063644
PM7_Chemical_Potential_ev	-5.875
PM7_Electronigativity_ev	5.875
PM7_Back_Donation_Energy_ev	-0.9035
PM7_Electrophilicity_ev	4.775266325401217
OPENEYE_Name	2-[[(2~{S})-2-[2,8-bis(trifluoromethyl)-4-quinolyl]-2-hydroxy-ethyl]amino]-2-methyl-propan-1-ol
SMILES	c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(CNC(C)(C)CO)O
Canonical_SMILES	OCC(NC[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
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/t12-/m1/s1
AuxInfo	1/0/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)/rA:45cCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHHHHHHHHHH/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;/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;.8496,-4.4956,0;2.2135,-4.8692,0;2.5927,-2.5053,0;1.2232,-3.1316,0;2.5983,-1.5053,0;.8707,2.5185,0;4.3535,1.4968,0;1.7184,-4.0004,0;2.6125,1.5125,0;2.5872,-3.5053,0;.728,-2.2628,0;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;.602,-4.0612,0;1.0972,-4.93,0;.4152,-4.7432,0;1.7791,-5.1168,0;2.6479,-4.6216,0;2.4611,-5.3036,0;2.0928,-2.5025,0;3.0927,-2.5081,0;.7888,-3.3792,0;1.6576,-2.884,0;2.0983,-1.5025,0;3.0188,-3.7577,0;.2281,-2.26,0;3.8459,-1.9453,0;
Duplicates	CHEMBL5195831_p0;CHEMBL5197256_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195831_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195831_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195831_p0.sdf