CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185815 (2527618)

Formula C₂₀H₁₆F₆N₄O

MW 442.37

InChIKey CFZZLGRHXPYXIO-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 5.3856

PSA 50.28

MR 104.813

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.68255

PM7_Total_Energy_ev -6506.71177

PM7_Electronic_Energy_ev -45563.96062

PM7_Dipole_Debye 4.25127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.781

PM7_LUMO_Energy_ev -1.617

PM7_COSMO_Area_square_ang 406.85

PM7_COSMO_Volue_cubic_ang 460.79

PM7_Electron_Affinity_ev 1.617

PM7_Ionization_Energy_ev 8.781

PM7_Energy_Gap_ev 7.164

PM7_Global_Hardness_ev 3.582

PM7_Global_Softness_ev 0.27917364600781686

PM7_Chemical_Potential_ev -5.199

PM7_Electronigativity_ev 5.199

PM7_Back_Donation_Energy_ev -0.8955

PM7_Electrophilicity_ev 3.7729761306532663

OPENEYE_Name 2-morpholino-7-(trifluoromethyl)-~{N}-[5-(trifluoromethyl)-2-pyridyl]quinolin-4-amine

SMILES c1cc(cc2c1c(cc(n2)N3CCOCC3)Nc4ccc(cn4)C(F)(F)F)C(F)(F)F

Canonical_SMILES FC(c1ccc(nc1)Nc1cc(nc2c1ccc(c2)C(F)(F)F)N1CCOCC1)(F)F

InChI 1/C20H16F6N4O/c21-19(22,23)12-1-3-14-15(9-12)29-18(30-5-7-31-8-6-30)10-16(14)28-17-4-2-13(11-27-17)20(24,25)26/h1-4,9-11H,5-8H2,(H,27,28,29)/f/h28H

InChI_3D 1S/C20H16F6N4O/c21-19(22,23)12-1-3-14-15(9-12)29-18(30-5-7-31-8-6-30)10-16(14)28-17-4-2-13(11-27-17)20(24,25)26/h1-4,9-11H,5-8H2,(H,27,28,29)

AuxInfo 1/1/N:2,3,1,4,15,16,17,18,5,6,7,9,10,8,11,12,14,13,19,20,26,27,28,29,30,31,21,24,22,23,25/E:(5,6)(7,8)(21,22,23)(24,25,26)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOFFFFFFHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s3d7;s5d8;d6s8;s6;s4;;;s15;s16;s9;s10;s7d14;s11d13;s13s15s16;s12s14;s17s18;s19;s19;s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s24;/rC:.8707,-.4993,0;;4.3162,-3.5201,0;3.453,-3.0153,0;.8707,1.5185,0;3.4805,-.0073,0;5.1965,-2.0249,0;1.7371,0,0;0,1.0089,0;5.1879,-3.0301,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4615,-2.0101,0;4.3559,2.4968,0;5.2154,.9896,0;5.2291,2.9947,0;6.0886,1.4876,0;-.8675,1.5063,0;6.0489,-3.5387,0;4.3333,-1.5098,0;2.6125,1.5125,0;4.3535,1.4968,0;2.5983,-1.5053,0;6.0999,2.4927,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;6.5575,-2.6777,0;5.5403,-4.3997,0;6.9099,-4.0473,0;.8712,-.9993,0;-.4326,-.2506,0;4.3119,-4.0201,0;3.0182,-3.2622,0;.8707,2.0185,0;3.9121,-.2597,0;5.6323,-1.7799,0;3.8632,2.4117,0;4.187,2.9674,0;5.5344,.6046,0;4.8912,.609,0;4.909,3.3789,0;5.551,3.3773,0;6.5818,1.5698,0;6.2562,1.0165,0;2.1639,-1.7529,0;

Duplicates CHEMBL5185815

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185815.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185815.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185815.sdf

Formula	C₂₀H₁₆F₆N₄O
MW	442.37
InChIKey	CFZZLGRHXPYXIO-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	5.3856
PSA	50.28
MR	104.813
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.68255
PM7_Total_Energy_ev	-6506.71177
PM7_Electronic_Energy_ev	-45563.96062
PM7_Dipole_Debye	4.25127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.781
PM7_LUMO_Energy_ev	-1.617
PM7_COSMO_Area_square_ang	406.85
PM7_COSMO_Volue_cubic_ang	460.79
PM7_Electron_Affinity_ev	1.617
PM7_Ionization_Energy_ev	8.781
PM7_Energy_Gap_ev	7.164
PM7_Global_Hardness_ev	3.582
PM7_Global_Softness_ev	0.27917364600781686
PM7_Chemical_Potential_ev	-5.199
PM7_Electronigativity_ev	5.199
PM7_Back_Donation_Energy_ev	-0.8955
PM7_Electrophilicity_ev	3.7729761306532663
OPENEYE_Name	2-morpholino-7-(trifluoromethyl)-~{N}-[5-(trifluoromethyl)-2-pyridyl]quinolin-4-amine
SMILES	c1cc(cc2c1c(cc(n2)N3CCOCC3)Nc4ccc(cn4)C(F)(F)F)C(F)(F)F
Canonical_SMILES	FC(c1ccc(nc1)Nc1cc(nc2c1ccc(c2)C(F)(F)F)N1CCOCC1)(F)F
InChI	1/C20H16F6N4O/c21-19(22,23)12-1-3-14-15(9-12)29-18(30-5-7-31-8-6-30)10-16(14)28-17-4-2-13(11-27-17)20(24,25)26/h1-4,9-11H,5-8H2,(H,27,28,29)/f/h28H
InChI_3D	1S/C20H16F6N4O/c21-19(22,23)12-1-3-14-15(9-12)29-18(30-5-7-31-8-6-30)10-16(14)28-17-4-2-13(11-27-17)20(24,25)26/h1-4,9-11H,5-8H2,(H,27,28,29)
AuxInfo	1/1/N:2,3,1,4,15,16,17,18,5,6,7,9,10,8,11,12,14,13,19,20,26,27,28,29,30,31,21,24,22,23,25/E:(5,6)(7,8)(21,22,23)(24,25,26)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOFFFFFFHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s3d7;s5d8;d6s8;s6;s4;;;s15;s16;s9;s10;s7d14;s11d13;s13s15s16;s12s14;s17s18;s19;s19;s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s24;/rC:.8707,-.4993,0;;4.3162,-3.5201,0;3.453,-3.0153,0;.8707,1.5185,0;3.4805,-.0073,0;5.1965,-2.0249,0;1.7371,0,0;0,1.0089,0;5.1879,-3.0301,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4615,-2.0101,0;4.3559,2.4968,0;5.2154,.9896,0;5.2291,2.9947,0;6.0886,1.4876,0;-.8675,1.5063,0;6.0489,-3.5387,0;4.3333,-1.5098,0;2.6125,1.5125,0;4.3535,1.4968,0;2.5983,-1.5053,0;6.0999,2.4927,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;6.5575,-2.6777,0;5.5403,-4.3997,0;6.9099,-4.0473,0;.8712,-.9993,0;-.4326,-.2506,0;4.3119,-4.0201,0;3.0182,-3.2622,0;.8707,2.0185,0;3.9121,-.2597,0;5.6323,-1.7799,0;3.8632,2.4117,0;4.187,2.9674,0;5.5344,.6046,0;4.8912,.609,0;4.909,3.3789,0;5.551,3.3773,0;6.5818,1.5698,0;6.2562,1.0165,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5185815
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185815.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185815.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185815.sdf