CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06925 (6254)

Formula C₂₃H₁₇F₃N₄O

MW 422.41

InChIKey YEIASMOUYNOXGA-PDBGNUNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.77

logP 6.1127

PSA 80.9

MR 113.561

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.75673

PM7_Total_Energy_ev -5491.85796

PM7_Electronic_Energy_ev -40403.00558

PM7_Dipole_Debye 4.17202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -1.352

PM7_COSMO_Area_square_ang 419.51

PM7_COSMO_Volue_cubic_ang 469.55

PM7_Electron_Affinity_ev 1.352

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -5.184

PM7_Electronigativity_ev 5.184

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 3.5065052192066806

OPENEYE_Name 3-(2-aminoquinazolin-6-yl)-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide

SMILES c1cc(cc(c1)NC(=O)c2ccc(c(c2)c3ccc4c(c3)cnc(n4)N)C)C(F)(F)F

Canonical_SMILES Nc1ncc2c(n1)ccc(c2)c1cc(ccc1C)C(=O)Nc1cccc(c1)C(F)(F)F

InChI 1/C23H17F3N4O/c1-13-5-6-15(21(31)29-18-4-2-3-17(11-18)23(24,25)26)10-19(13)14-7-8-20-16(9-14)12-28-22(27)30-20/h2-12H,1H3,(H,29,31)(H2,27,28,30)/f/h29H,27H2

InChI_3D 1S/C23H17F3N4O/c1-13-5-6-15(21(31)29-18-4-2-3-17(11-18)23(24,25)26)10-19(13)14-7-8-20-16(9-14)12-28-22(27)30-20/h2-12H,1H3,(H,29,31)(H2,27,28,30)

AuxInfo 1/1/N:22,1,4,7,5,3,2,6,8,9,10,11,17,13,15,12,16,19,14,18,21,20,23,29,30,31,26,24,27,25,28/E:(24,25,26)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHHHH/rB:;;d1;d3;d2;s1;;;;;s8d11;s2d8;s9s13;s3d9;s4d10;s5d14;s6s12;d7s10;;s15;s17;s16;s11d20;d18s20;s20;s19s21;d21;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s26;s26;s27;/rC:-2.3589,-6.3966,0;0,1.0056,0;-3.2448,-1.8901,0;-1.4892,-6.8903,0;-3.2492,-.8849,0;.8679,1.5135,0;-2.3633,-5.3914,0;.8679,-.4977,0;-1.5098,-1.8824,0;-.6283,-5.3838,0;2.6038,-.4989,0;1.7371,0,0;;-1.5143,-.8772,0;-2.3751,-2.3837,0;-.6239,-6.3889,0;-2.384,-.3734,0;1.7358,1.0056,0;-1.4981,-4.8799,0;3.4735,1.0079,0;-2.3707,-3.3837,0;-2.3884,.6266,0;.2436,-6.8864,0;3.4748,.0023,0;2.6012,1.5123,0;4.9888,1.8834,0;-1.5025,-3.8799,0;-3.2345,-3.8875,0;.741,-6.0189,0;-.2538,-7.7539,0;1.1111,-7.3838,0;-2.7904,-6.6491,0;-.4337,1.2543,0;-3.6763,-2.1426,0;-1.487,-7.3903,0;-3.6841,-.6381,0;.8679,2.0135,0;-2.7982,-5.1446,0;.8677,-.9977,0;-1.0761,-2.1311,0;-.1957,-5.1331,0;2.6038,-.9989,0;-1.8884,.6288,0;-2.8884,.6244,0;-2.3906,1.1266,0;4.9886,2.3834,0;5.4219,1.6335,0;-1.0706,-3.628,0;

Duplicates DB06925

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06925.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06925.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06925.sdf

Formula	C₂₃H₁₇F₃N₄O
MW	422.41
InChIKey	YEIASMOUYNOXGA-PDBGNUNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.77
logP	6.1127
PSA	80.9
MR	113.561
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.75673
PM7_Total_Energy_ev	-5491.85796
PM7_Electronic_Energy_ev	-40403.00558
PM7_Dipole_Debye	4.17202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-1.352
PM7_COSMO_Area_square_ang	419.51
PM7_COSMO_Volue_cubic_ang	469.55
PM7_Electron_Affinity_ev	1.352
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-5.184
PM7_Electronigativity_ev	5.184
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	3.5065052192066806
OPENEYE_Name	3-(2-aminoquinazolin-6-yl)-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide
SMILES	c1cc(cc(c1)NC(=O)c2ccc(c(c2)c3ccc4c(c3)cnc(n4)N)C)C(F)(F)F
Canonical_SMILES	Nc1ncc2c(n1)ccc(c2)c1cc(ccc1C)C(=O)Nc1cccc(c1)C(F)(F)F
InChI	1/C23H17F3N4O/c1-13-5-6-15(21(31)29-18-4-2-3-17(11-18)23(24,25)26)10-19(13)14-7-8-20-16(9-14)12-28-22(27)30-20/h2-12H,1H3,(H,29,31)(H2,27,28,30)/f/h29H,27H2
InChI_3D	1S/C23H17F3N4O/c1-13-5-6-15(21(31)29-18-4-2-3-17(11-18)23(24,25)26)10-19(13)14-7-8-20-16(9-14)12-28-22(27)30-20/h2-12H,1H3,(H,29,31)(H2,27,28,30)
AuxInfo	1/1/N:22,1,4,7,5,3,2,6,8,9,10,11,17,13,15,12,16,19,14,18,21,20,23,29,30,31,26,24,27,25,28/E:(24,25,26)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHHHH/rB:;;d1;d3;d2;s1;;;;;s8d11;s2d8;s9s13;s3d9;s4d10;s5d14;s6s12;d7s10;;s15;s17;s16;s11d20;d18s20;s20;s19s21;d21;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s26;s26;s27;/rC:-2.3589,-6.3966,0;0,1.0056,0;-3.2448,-1.8901,0;-1.4892,-6.8903,0;-3.2492,-.8849,0;.8679,1.5135,0;-2.3633,-5.3914,0;.8679,-.4977,0;-1.5098,-1.8824,0;-.6283,-5.3838,0;2.6038,-.4989,0;1.7371,0,0;;-1.5143,-.8772,0;-2.3751,-2.3837,0;-.6239,-6.3889,0;-2.384,-.3734,0;1.7358,1.0056,0;-1.4981,-4.8799,0;3.4735,1.0079,0;-2.3707,-3.3837,0;-2.3884,.6266,0;.2436,-6.8864,0;3.4748,.0023,0;2.6012,1.5123,0;4.9888,1.8834,0;-1.5025,-3.8799,0;-3.2345,-3.8875,0;.741,-6.0189,0;-.2538,-7.7539,0;1.1111,-7.3838,0;-2.7904,-6.6491,0;-.4337,1.2543,0;-3.6763,-2.1426,0;-1.487,-7.3903,0;-3.6841,-.6381,0;.8679,2.0135,0;-2.7982,-5.1446,0;.8677,-.9977,0;-1.0761,-2.1311,0;-.1957,-5.1331,0;2.6038,-.9989,0;-1.8884,.6288,0;-2.8884,.6244,0;-2.3906,1.1266,0;4.9886,2.3834,0;5.4219,1.6335,0;-1.0706,-3.628,0;
Duplicates	DB06925
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06925.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06925.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06925.sdf