CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07528 (6988)

Formula C₂₁H₁₅F₃N₄O

MW 396.38

InChIKey HXUZQEYFKAZBPX-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 4.9383

PSA 73.8

MR 104.943

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.29775

PM7_Total_Energy_ev -5218.59843

PM7_Electronic_Energy_ev -37861.9151

PM7_Dipole_Debye 7.09182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.714

PM7_LUMO_Energy_ev -1.076

PM7_COSMO_Area_square_ang 383.17

PM7_COSMO_Volue_cubic_ang 432.68

PM7_Electron_Affinity_ev 1.076

PM7_Ionization_Energy_ev 8.714

PM7_Energy_Gap_ev 7.638

PM7_Global_Hardness_ev 3.819

PM7_Global_Softness_ev 0.26184865147944486

PM7_Chemical_Potential_ev -4.895

PM7_Electronigativity_ev 4.895

PM7_Back_Donation_Energy_ev -0.95475

PM7_Electrophilicity_ev 3.1370810421576327

OPENEYE_Name 3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one

SMILES c1cc(cc(c1)n2ccc(c(c2=O)c3ccc4c(c3)cnc(n4)N)C)C(F)(F)F

Canonical_SMILES Nc1ncc2c(n1)ccc(c2)c1c(C)ccn(c1=O)c1cccc(c1)C(F)(F)F

InChI 1/C21H15F3N4O/c1-12-7-8-28(16-4-2-3-15(10-16)21(22,23)24)19(29)18(12)13-5-6-17-14(9-13)11-26-20(25)27-17/h2-11H,1H3,(H2,25,26,27)/f/h25H2

InChI_3D 1S/C21H15F3N4O/c1-12-7-8-28(16-4-2-3-15(10-16)21(22,23)24)19(29)18(12)13-5-6-17-14(9-13)11-26-20(25)27-17/h2-11H,1H3,(H2,25,26,27)

AuxInfo 1/1/N:20,1,3,5,2,4,15,16,6,7,8,18,10,9,11,13,12,17,19,14,21,27,28,29,25,22,23,24,26/E:(22,23,24)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;s6d8;s2d6;s3d7;s4s9;d5s7;;;d15;s10;s15d17;s17;s18;s11;s8d14;d12s14;s13s16s19;s14;d19;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s20;s20;s20;s25;s25;/rC:-.8652,-4.5271,0;0,1.0056,0;-1.7327,-5.0246,0;.8679,1.5135,0;-.8653,-3.5219,0;.8679,-.4977,0;-2.6003,-3.5219,0;2.6038,-.4989,0;1.7371,0,0;;-2.6002,-4.5271,0;1.7358,1.0056,0;-1.7328,-3.0142,0;3.4735,1.0079,0;-2.6003,-.5013,0;-2.6003,-1.5065,0;-.8653,-.5013,0;-1.7328,-.0038,0;-.8653,-1.5065,0;-1.7328,.9962,0;-3.4655,-5.0284,0;3.4748,.0023,0;2.6012,1.5123,0;-1.7328,-2.0142,0;4.9888,1.8834,0;.0022,-2.0039,0;-3.9668,-4.1631,0;-2.9643,-5.8936,0;-4.3308,-5.5296,0;-.4326,-4.7777,0;-.4337,1.2543,0;-1.7327,-5.5246,0;.8679,2.0135,0;-.4315,-3.2731,0;.8677,-.9977,0;-3.034,-3.2732,0;2.6038,-.9989,0;-3.0329,-.2507,0;-3.034,-1.7552,0;-1.2328,.9962,0;-2.2328,.9962,0;-1.7328,1.4962,0;4.9886,2.3834,0;5.4219,1.6335,0;

Duplicates DB07528

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07528.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07528.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07528.sdf

Formula	C₂₁H₁₅F₃N₄O
MW	396.38
InChIKey	HXUZQEYFKAZBPX-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	4.9383
PSA	73.8
MR	104.943
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.29775
PM7_Total_Energy_ev	-5218.59843
PM7_Electronic_Energy_ev	-37861.9151
PM7_Dipole_Debye	7.09182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.714
PM7_LUMO_Energy_ev	-1.076
PM7_COSMO_Area_square_ang	383.17
PM7_COSMO_Volue_cubic_ang	432.68
PM7_Electron_Affinity_ev	1.076
PM7_Ionization_Energy_ev	8.714
PM7_Energy_Gap_ev	7.638
PM7_Global_Hardness_ev	3.819
PM7_Global_Softness_ev	0.26184865147944486
PM7_Chemical_Potential_ev	-4.895
PM7_Electronigativity_ev	4.895
PM7_Back_Donation_Energy_ev	-0.95475
PM7_Electrophilicity_ev	3.1370810421576327
OPENEYE_Name	3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
SMILES	c1cc(cc(c1)n2ccc(c(c2=O)c3ccc4c(c3)cnc(n4)N)C)C(F)(F)F
Canonical_SMILES	Nc1ncc2c(n1)ccc(c2)c1c(C)ccn(c1=O)c1cccc(c1)C(F)(F)F
InChI	1/C21H15F3N4O/c1-12-7-8-28(16-4-2-3-15(10-16)21(22,23)24)19(29)18(12)13-5-6-17-14(9-13)11-26-20(25)27-17/h2-11H,1H3,(H2,25,26,27)/f/h25H2
InChI_3D	1S/C21H15F3N4O/c1-12-7-8-28(16-4-2-3-15(10-16)21(22,23)24)19(29)18(12)13-5-6-17-14(9-13)11-26-20(25)27-17/h2-11H,1H3,(H2,25,26,27)
AuxInfo	1/1/N:20,1,3,5,2,4,15,16,6,7,8,18,10,9,11,13,12,17,19,14,21,27,28,29,25,22,23,24,26/E:(22,23,24)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;s6d8;s2d6;s3d7;s4s9;d5s7;;;d15;s10;s15d17;s17;s18;s11;s8d14;d12s14;s13s16s19;s14;d19;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s20;s20;s20;s25;s25;/rC:-.8652,-4.5271,0;0,1.0056,0;-1.7327,-5.0246,0;.8679,1.5135,0;-.8653,-3.5219,0;.8679,-.4977,0;-2.6003,-3.5219,0;2.6038,-.4989,0;1.7371,0,0;;-2.6002,-4.5271,0;1.7358,1.0056,0;-1.7328,-3.0142,0;3.4735,1.0079,0;-2.6003,-.5013,0;-2.6003,-1.5065,0;-.8653,-.5013,0;-1.7328,-.0038,0;-.8653,-1.5065,0;-1.7328,.9962,0;-3.4655,-5.0284,0;3.4748,.0023,0;2.6012,1.5123,0;-1.7328,-2.0142,0;4.9888,1.8834,0;.0022,-2.0039,0;-3.9668,-4.1631,0;-2.9643,-5.8936,0;-4.3308,-5.5296,0;-.4326,-4.7777,0;-.4337,1.2543,0;-1.7327,-5.5246,0;.8679,2.0135,0;-.4315,-3.2731,0;.8677,-.9977,0;-3.034,-3.2732,0;2.6038,-.9989,0;-3.0329,-.2507,0;-3.034,-1.7552,0;-1.2328,.9962,0;-2.2328,.9962,0;-1.7328,1.4962,0;4.9886,2.3834,0;5.4219,1.6335,0;
Duplicates	DB07528
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07528.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07528.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07528.sdf