CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191501_p0 (2533834)

Formula C₂₀H₂₄F₆N₂O

MW 422.42

InChIKey VAZHAININDSLSH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.59

logP 6.2567

PSA 45.15

MR 99.1325

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -326.08055

PM7_Total_Energy_ev -6243.36776

PM7_Electronic_Energy_ev -43552.62682

PM7_Dipole_Debye 6.82948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.469

PM7_LUMO_Energy_ev -2.194

PM7_COSMO_Area_square_ang 432.83

PM7_COSMO_Volue_cubic_ang 477.88

PM7_Electron_Affinity_ev 2.194

PM7_Ionization_Energy_ev 9.469

PM7_Energy_Gap_ev 7.275

PM7_Global_Hardness_ev 3.6375

PM7_Global_Softness_ev 0.27491408934707906

PM7_Chemical_Potential_ev -5.8315

PM7_Electronigativity_ev 5.8315

PM7_Back_Donation_Energy_ev -0.909375

PM7_Electrophilicity_ev 4.674418178694158

OPENEYE_Name (1~{R})-1-[2,8-bis(trifluoromethyl)-4-quinolyl]-2-(heptylamino)ethanol

SMILES c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(CNCCCCCCC)O

Canonical_SMILES CCCCCCCNC[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

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/t16-/m0/s1

AuxInfo 1/0/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)/rA:53cCCCCCCCCCCCCCCCCCCCCNNOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.4944,-6.9714,0;-2.6256,-6.4762,0;-1.7568,-5.9811,0;-.888,-5.4859,0;-.0192,-4.9907,0;.8496,-4.4956,0;1.7184,-4.0004,0;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;-3.742,-6.537,0;-3.2468,-7.4058,0;-3.9288,-7.219,0;-2.378,-6.9106,0;-2.8732,-6.0418,0;-1.5092,-6.4155,0;-2.0044,-5.5467,0;-1.1356,-5.0515,0;-.6404,-5.9203,0;-.2668,-4.5563,0;.2284,-5.4251,0;.602,-4.0612,0;1.0972,-4.93,0;1.4708,-3.566,0;1.966,-4.4348,0;3.0927,-2.5081,0;2.0928,-2.5025,0;2.0983,-1.5025,0;3.0188,-3.7577,0;3.8459,-1.9453,0;

Duplicates CHEMBL5191501_p0;CHEMBL5204309_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191501_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191501_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191501_p0.sdf

Formula	C₂₀H₂₄F₆N₂O
MW	422.42
InChIKey	VAZHAININDSLSH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.59
logP	6.2567
PSA	45.15
MR	99.1325
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-326.08055
PM7_Total_Energy_ev	-6243.36776
PM7_Electronic_Energy_ev	-43552.62682
PM7_Dipole_Debye	6.82948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.469
PM7_LUMO_Energy_ev	-2.194
PM7_COSMO_Area_square_ang	432.83
PM7_COSMO_Volue_cubic_ang	477.88
PM7_Electron_Affinity_ev	2.194
PM7_Ionization_Energy_ev	9.469
PM7_Energy_Gap_ev	7.275
PM7_Global_Hardness_ev	3.6375
PM7_Global_Softness_ev	0.27491408934707906
PM7_Chemical_Potential_ev	-5.8315
PM7_Electronigativity_ev	5.8315
PM7_Back_Donation_Energy_ev	-0.909375
PM7_Electrophilicity_ev	4.674418178694158
OPENEYE_Name	(1~{R})-1-[2,8-bis(trifluoromethyl)-4-quinolyl]-2-(heptylamino)ethanol
SMILES	c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(CNCCCCCCC)O
Canonical_SMILES	CCCCCCCNC[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
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/t16-/m0/s1
AuxInfo	1/0/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)/rA:53cCCCCCCCCCCCCCCCCCCCCNNOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.4944,-6.9714,0;-2.6256,-6.4762,0;-1.7568,-5.9811,0;-.888,-5.4859,0;-.0192,-4.9907,0;.8496,-4.4956,0;1.7184,-4.0004,0;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;-3.742,-6.537,0;-3.2468,-7.4058,0;-3.9288,-7.219,0;-2.378,-6.9106,0;-2.8732,-6.0418,0;-1.5092,-6.4155,0;-2.0044,-5.5467,0;-1.1356,-5.0515,0;-.6404,-5.9203,0;-.2668,-4.5563,0;.2284,-5.4251,0;.602,-4.0612,0;1.0972,-4.93,0;1.4708,-3.566,0;1.966,-4.4348,0;3.0927,-2.5081,0;2.0928,-2.5025,0;2.0983,-1.5025,0;3.0188,-3.7577,0;3.8459,-1.9453,0;
Duplicates	CHEMBL5191501_p0;CHEMBL5204309_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191501_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191501_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191501_p0.sdf