CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190078_s0_p0 (2532254)

Formula C₁₆H₁₄F₆N₂O

MW 364.3

InChIKey VALNCARFCPKXKU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 4.2985

PSA 36.36

MR 82.3578

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.31244

PM7_Total_Energy_ev -5616.48692

PM7_Electronic_Energy_ev -35788.86471

PM7_Dipole_Debye 7.65843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.293

PM7_LUMO_Energy_ev -1.872

PM7_COSMO_Area_square_ang 333.6

PM7_COSMO_Volue_cubic_ang 378.48

PM7_Electron_Affinity_ev 1.872

PM7_Ionization_Energy_ev 9.293

PM7_Energy_Gap_ev 7.421

PM7_Global_Hardness_ev 3.7105

PM7_Global_Softness_ev 0.2695054574855141

PM7_Chemical_Potential_ev -5.5825

PM7_Electronigativity_ev 5.5825

PM7_Back_Donation_Energy_ev -0.927625

PM7_Electrophilicity_ev 4.199475306562458

OPENEYE_Name (1~{R},3~{S})-1-[2,7-bis(trifluoromethyl)-4-quinolyl]piperidin-3-ol

SMILES c1cc(cc2c1c(cc(n2)C(F)(F)F)N3CCCC(C3)O)C(F)(F)F

Canonical_SMILES O[C@H]1CCCN(C1)c1cc(nc2c1ccc(c2)C(F)(F)F)C(F)(F)F

InChI 1/C16H14F6N2O/c17-15(18,19)9-3-4-11-12(6-9)23-14(16(20,21)22)7-13(11)24-5-1-2-10(25)8-24/h3-4,6-7,10,25H,1-2,5,8H2

InChI_3D 1S/C16H14F6N2O/c17-15(18,19)9-3-4-11-12(6-9)23-14(16(20,21)22)7-13(11)24-5-1-2-10(25)8-24/h3-4,6-7,10,25H,1-2,5,8H2/t10-/m0/s1

AuxInfo 1/0/N:10,11,2,1,12,3,4,13,6,14,5,7,8,9,15,16,20,21,22,23,24,25,17,18,19/E:(17,18,19)(20,21,22)/rA:39cCCCCCCCCCCCCCCCCNNOFFFFFFHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;s4;;s10;s10;;s11s13;s6;s9;s7d9;s8s12s13;s14;s15;s15;s15;s16;s16;s16;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s19;/rC:.8707,-.4993,0;;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7182,-3.7633,0;2.5829,-4.2656,0;1.7238,-2.7581,0;3.4588,-2.7678,0;3.4532,-3.773,0;-.8675,1.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5941,-2.2553,0;5.1786,-3.4804,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;3.9121,-.2597,0;1.5455,-4.2325,0;1.2262,-3.6742,0;2.9018,-4.6508,0;2.2598,-4.6472,0;1.2311,-2.8432,0;1.5536,-2.288,0;3.6343,-2.2996,0;3.9505,-2.8583,0;3.6207,-4.2441,0;5.4974,-3.8655,0;

Duplicates CHEMBL5190078_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190078_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190078_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190078_s0_p0.sdf

Formula	C₁₆H₁₄F₆N₂O
MW	364.3
InChIKey	VALNCARFCPKXKU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	4.2985
PSA	36.36
MR	82.3578
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.31244
PM7_Total_Energy_ev	-5616.48692
PM7_Electronic_Energy_ev	-35788.86471
PM7_Dipole_Debye	7.65843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.293
PM7_LUMO_Energy_ev	-1.872
PM7_COSMO_Area_square_ang	333.6
PM7_COSMO_Volue_cubic_ang	378.48
PM7_Electron_Affinity_ev	1.872
PM7_Ionization_Energy_ev	9.293
PM7_Energy_Gap_ev	7.421
PM7_Global_Hardness_ev	3.7105
PM7_Global_Softness_ev	0.2695054574855141
PM7_Chemical_Potential_ev	-5.5825
PM7_Electronigativity_ev	5.5825
PM7_Back_Donation_Energy_ev	-0.927625
PM7_Electrophilicity_ev	4.199475306562458
OPENEYE_Name	(1~{R},3~{S})-1-[2,7-bis(trifluoromethyl)-4-quinolyl]piperidin-3-ol
SMILES	c1cc(cc2c1c(cc(n2)C(F)(F)F)N3CCCC(C3)O)C(F)(F)F
Canonical_SMILES	O[C@H]1CCCN(C1)c1cc(nc2c1ccc(c2)C(F)(F)F)C(F)(F)F
InChI	1/C16H14F6N2O/c17-15(18,19)9-3-4-11-12(6-9)23-14(16(20,21)22)7-13(11)24-5-1-2-10(25)8-24/h3-4,6-7,10,25H,1-2,5,8H2
InChI_3D	1S/C16H14F6N2O/c17-15(18,19)9-3-4-11-12(6-9)23-14(16(20,21)22)7-13(11)24-5-1-2-10(25)8-24/h3-4,6-7,10,25H,1-2,5,8H2/t10-/m0/s1
AuxInfo	1/0/N:10,11,2,1,12,3,4,13,6,14,5,7,8,9,15,16,20,21,22,23,24,25,17,18,19/E:(17,18,19)(20,21,22)/rA:39cCCCCCCCCCCCCCCCCNNOFFFFFFHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;s4;;s10;s10;;s11s13;s6;s9;s7d9;s8s12s13;s14;s15;s15;s15;s16;s16;s16;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s19;/rC:.8707,-.4993,0;;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7182,-3.7633,0;2.5829,-4.2656,0;1.7238,-2.7581,0;3.4588,-2.7678,0;3.4532,-3.773,0;-.8675,1.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5941,-2.2553,0;5.1786,-3.4804,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;3.9121,-.2597,0;1.5455,-4.2325,0;1.2262,-3.6742,0;2.9018,-4.6508,0;2.2598,-4.6472,0;1.2311,-2.8432,0;1.5536,-2.288,0;3.6343,-2.2996,0;3.9505,-2.8583,0;3.6207,-4.2441,0;5.4974,-3.8655,0;
Duplicates	CHEMBL5190078_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190078_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190078_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190078_s0_p0.sdf