CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16758 (13093)

Formula C₂₄H₁₆F₄N₆O₂

MW 496.43

InChIKey BKLJDIJJOOQUFG-ZLQKCEQHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 4.94208

PSA 126.69

MR 120.227

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.21071

PM7_Total_Energy_ev -6732.68799

PM7_Electronic_Energy_ev -53420.6137

PM7_Dipole_Debye 5.61178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.383

PM7_LUMO_Energy_ev -2.061

PM7_COSMO_Area_square_ang 466.85

PM7_COSMO_Volue_cubic_ang 531.48

PM7_Electron_Affinity_ev 2.061

PM7_Ionization_Energy_ev 9.383

PM7_Energy_Gap_ev 7.322

PM7_Global_Hardness_ev 3.661

PM7_Global_Softness_ev 0.27314941272876264

PM7_Chemical_Potential_ev -5.722

PM7_Electronigativity_ev 5.722

PM7_Back_Donation_Energy_ev -0.91525

PM7_Electrophilicity_ev 4.471631248292816

OPENEYE_Name ~{N}4-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoro-quinoline-2,4-dicarboxamide

SMILES C(#N)c1ccc(cc1)Cn2c(c(c(n2)C(F)(F)F)NC(=O)c3cc(nc4c3ccc(c4)F)C(=O)N)C

Canonical_SMILES N#Cc1ccc(cc1)Cn1nc(c(c1C)NC(=O)c1cc(nc2c1ccc(c2)F)C(=O)N)C(F)(F)F

InChI 1/C24H16F4N6O2/c1-12-20(21(24(26,27)28)33-34(12)11-14-4-2-13(10-29)3-5-14)32-23(36)17-9-19(22(30)35)31-18-8-15(25)6-7-16(17)18/h2-9H,11H2,1H3,(H2,30,35)(H,32,36)/f/h32H,30H2

InChI_3D 1S/C24H16F4N6O2/c1-12-20(21(24(26,27)28)33-34(12)11-14-4-2-13(10-29)3-5-14)32-23(36)17-9-19(22(30)35)31-18-8-15(25)6-7-16(17)18/h2-9H,11H2,1H3,(H2,30,35)(H,32,36)

AuxInfo 1/1/N:22,2,3,5,6,7,4,9,8,1,23,19,10,13,16,11,12,14,17,15,18,21,20,24,33,34,35,36,25,29,26,30,27,28,32,31/E:(2,3)(4,5)(26,27,28)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFFHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;;s1s2d3;s4;d8s11;s5d6;s9d11;;s7d9;s8;s15;d15;s12;s17;s19;s13;s18;t1;s14d17;d18;s19s23s27;s21;s15s20;d20;d21;s16;s24;s24;s24;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s22;s23;s23;s29;s29;s30;/rC:5.1307,-10.1154,0;4.9618,-8.393,0;3.5526,-9.4051,0;.8707,-.4993,0;4.3754,-7.5766,0;2.9662,-8.5887,0;;3.4805,-.0073,0;.8707,1.5185,0;4.5474,-9.3032,0;1.7371,0,0;2.6039,-.5053,0;3.3747,-7.6703,0;1.7414,1.0089,0;1.7156,-4.5004,0;0,1.0089,0;3.4848,1.0014,0;.9041,-5.0847,0;2.5217,-5.0946,0;2.5941,-2.2553,0;4.3535,1.4968,0;3.4745,-4.791,0;2.7913,-6.858,0;-.0447,-4.7687,0;5.7141,-10.9276,0;2.6125,1.5125,0;1.2034,-6.0393,0;2.208,-6.0458,0;5.2168,.9922,0;1.7253,-2.7504,0;3.4574,-2.7601,0;4.3588,2.4968,0;-.8675,1.5063,0;.2713,-3.82,0;-.3606,-5.7175,0;-.9934,-4.4528,0;5.4594,-8.3442,0;3.3474,-9.8611,0;.8712,-.9993,0;4.5826,-7.1215,0;2.4688,-8.6397,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.6263,-5.2674,0;3.3227,-4.3146,0;3.9509,-4.6392,0;3.1974,-6.5664,0;2.3852,-7.1497,0;5.2142,.4922,0;5.6512,1.2398,0;1.2937,-2.498,0;

Duplicates DB16758

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16758.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16758.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16758.sdf

Formula	C₂₄H₁₆F₄N₆O₂
MW	496.43
InChIKey	BKLJDIJJOOQUFG-ZLQKCEQHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	4.94208
PSA	126.69
MR	120.227
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.21071
PM7_Total_Energy_ev	-6732.68799
PM7_Electronic_Energy_ev	-53420.6137
PM7_Dipole_Debye	5.61178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.383
PM7_LUMO_Energy_ev	-2.061
PM7_COSMO_Area_square_ang	466.85
PM7_COSMO_Volue_cubic_ang	531.48
PM7_Electron_Affinity_ev	2.061
PM7_Ionization_Energy_ev	9.383
PM7_Energy_Gap_ev	7.322
PM7_Global_Hardness_ev	3.661
PM7_Global_Softness_ev	0.27314941272876264
PM7_Chemical_Potential_ev	-5.722
PM7_Electronigativity_ev	5.722
PM7_Back_Donation_Energy_ev	-0.91525
PM7_Electrophilicity_ev	4.471631248292816
OPENEYE_Name	~{N}4-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoro-quinoline-2,4-dicarboxamide
SMILES	C(#N)c1ccc(cc1)Cn2c(c(c(n2)C(F)(F)F)NC(=O)c3cc(nc4c3ccc(c4)F)C(=O)N)C
Canonical_SMILES	N#Cc1ccc(cc1)Cn1nc(c(c1C)NC(=O)c1cc(nc2c1ccc(c2)F)C(=O)N)C(F)(F)F
InChI	1/C24H16F4N6O2/c1-12-20(21(24(26,27)28)33-34(12)11-14-4-2-13(10-29)3-5-14)32-23(36)17-9-19(22(30)35)31-18-8-15(25)6-7-16(17)18/h2-9H,11H2,1H3,(H2,30,35)(H,32,36)/f/h32H,30H2
InChI_3D	1S/C24H16F4N6O2/c1-12-20(21(24(26,27)28)33-34(12)11-14-4-2-13(10-29)3-5-14)32-23(36)17-9-19(22(30)35)31-18-8-15(25)6-7-16(17)18/h2-9H,11H2,1H3,(H2,30,35)(H,32,36)
AuxInfo	1/1/N:22,2,3,5,6,7,4,9,8,1,23,19,10,13,16,11,12,14,17,15,18,21,20,24,33,34,35,36,25,29,26,30,27,28,32,31/E:(2,3)(4,5)(26,27,28)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFFHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;;s1s2d3;s4;d8s11;s5d6;s9d11;;s7d9;s8;s15;d15;s12;s17;s19;s13;s18;t1;s14d17;d18;s19s23s27;s21;s15s20;d20;d21;s16;s24;s24;s24;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s22;s23;s23;s29;s29;s30;/rC:5.1307,-10.1154,0;4.9618,-8.393,0;3.5526,-9.4051,0;.8707,-.4993,0;4.3754,-7.5766,0;2.9662,-8.5887,0;;3.4805,-.0073,0;.8707,1.5185,0;4.5474,-9.3032,0;1.7371,0,0;2.6039,-.5053,0;3.3747,-7.6703,0;1.7414,1.0089,0;1.7156,-4.5004,0;0,1.0089,0;3.4848,1.0014,0;.9041,-5.0847,0;2.5217,-5.0946,0;2.5941,-2.2553,0;4.3535,1.4968,0;3.4745,-4.791,0;2.7913,-6.858,0;-.0447,-4.7687,0;5.7141,-10.9276,0;2.6125,1.5125,0;1.2034,-6.0393,0;2.208,-6.0458,0;5.2168,.9922,0;1.7253,-2.7504,0;3.4574,-2.7601,0;4.3588,2.4968,0;-.8675,1.5063,0;.2713,-3.82,0;-.3606,-5.7175,0;-.9934,-4.4528,0;5.4594,-8.3442,0;3.3474,-9.8611,0;.8712,-.9993,0;4.5826,-7.1215,0;2.4688,-8.6397,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.6263,-5.2674,0;3.3227,-4.3146,0;3.9509,-4.6392,0;3.1974,-6.5664,0;2.3852,-7.1497,0;5.2142,.4922,0;5.6512,1.2398,0;1.2937,-2.498,0;
Duplicates	DB16758
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16758.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16758.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16758.sdf