CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07612 (7086)

Formula C₁₉H₁₉F₃N₄

MW 360.39

InChIKey XQKJVNGGVLHNLA-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.79

logP 5.7624

PSA 63.83

MR 98.1451

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.70403

PM7_Total_Energy_ev -4732.28161

PM7_Electronic_Energy_ev -34342.70144

PM7_Dipole_Debye 8.17464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev -1.328

PM7_COSMO_Area_square_ang 367.97

PM7_COSMO_Volue_cubic_ang 414.88

PM7_Electron_Affinity_ev 1.328

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 7.302

PM7_Global_Hardness_ev 3.651

PM7_Global_Softness_ev 0.27389756231169543

PM7_Chemical_Potential_ev -4.979

PM7_Electronigativity_ev 4.979

PM7_Back_Donation_Energy_ev -0.91275

PM7_Electrophilicity_ev 3.3950206792659547

OPENEYE_Name 6-(3-aminophenyl)-~{N}-~{tert}-butyl-2-(trifluoromethyl)quinazolin-4-amine

SMILES c1cc(cc(c1)N)c2ccc3c(c2)c(nc(n3)C(F)(F)F)NC(C)(C)C

Canonical_SMILES Nc1cccc(c1)c1ccc2c(c1)c(nc(n2)C(F)(F)F)NC(C)(C)C

InChI 1/C19H19F3N4/c1-18(2,3)26-16-14-10-12(11-5-4-6-13(23)9-11)7-8-15(14)24-17(25-16)19(20,21)22/h4-10H,23H2,1-3H3,(H,24,25,26)/f/h26H

InChI_3D 1S/C19H19F3N4/c1-18(2,3)26-16-14-10-12(11-5-4-6-13(23)9-11)7-8-15(14)24-17(25-16)19(20,21)22/h4-10H,23H2,1-3H3,(H,24,25,26)

AuxInfo 1/1/N:15,16,17,1,2,5,3,4,7,6,10,9,12,8,11,13,14,19,18,24,25,26,22,20,21,23/E:(1,2,3)(20,21,22)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNFFFHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s6;s3d6;s2d7s9;s4d8;d5s7;s8;;;;;s14;s15s16s17;s11d14;d13s14;s12;s13s19;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s22;s22;s23;/rC:-1.7284,-2.0063,0;-.8653,-1.5013,0;0,1.0056,0;.8679,1.5135,0;-2.6004,-1.5063,0;.8679,-.4977,0;-1.7373,-.0012,0;1.7371,0,0;;-.8653,-.5013,0;1.7358,1.0056,0;-2.6093,-.5012,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3357,-2.499,0;2.9696,-2.865,0;3.9698,-1.133,0;4.3394,1.5082,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;-3.4767,-.0037,0;2.6037,-1.4989,0;3.8391,2.374,0;4.8396,.6423,0;5.2052,2.0084,0;-1.7262,-2.5063,0;-.4315,-1.75,0;-.4337,1.2543,0;.8679,2.0135,0;-3.0319,-1.7588,0;.8677,-.9977,0;-1.7373,.4988,0;4.5857,-2.066,0;4.0857,-2.932,0;4.7687,-2.7491,0;2.5367,-2.6149,0;3.4026,-3.115,0;2.7196,-3.2979,0;3.5368,-.8829,0;4.4028,-1.383,0;4.2198,-.7,0;-3.909,-.255,0;-3.4782,.4963,0;2.1707,-1.7489,0;

Duplicates DB07612

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07612.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07612.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07612.sdf

Formula	C₁₉H₁₉F₃N₄
MW	360.39
InChIKey	XQKJVNGGVLHNLA-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.79
logP	5.7624
PSA	63.83
MR	98.1451
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.70403
PM7_Total_Energy_ev	-4732.28161
PM7_Electronic_Energy_ev	-34342.70144
PM7_Dipole_Debye	8.17464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	-1.328
PM7_COSMO_Area_square_ang	367.97
PM7_COSMO_Volue_cubic_ang	414.88
PM7_Electron_Affinity_ev	1.328
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	7.302
PM7_Global_Hardness_ev	3.651
PM7_Global_Softness_ev	0.27389756231169543
PM7_Chemical_Potential_ev	-4.979
PM7_Electronigativity_ev	4.979
PM7_Back_Donation_Energy_ev	-0.91275
PM7_Electrophilicity_ev	3.3950206792659547
OPENEYE_Name	6-(3-aminophenyl)-~{N}-~{tert}-butyl-2-(trifluoromethyl)quinazolin-4-amine
SMILES	c1cc(cc(c1)N)c2ccc3c(c2)c(nc(n3)C(F)(F)F)NC(C)(C)C
Canonical_SMILES	Nc1cccc(c1)c1ccc2c(c1)c(nc(n2)C(F)(F)F)NC(C)(C)C
InChI	1/C19H19F3N4/c1-18(2,3)26-16-14-10-12(11-5-4-6-13(23)9-11)7-8-15(14)24-17(25-16)19(20,21)22/h4-10H,23H2,1-3H3,(H,24,25,26)/f/h26H
InChI_3D	1S/C19H19F3N4/c1-18(2,3)26-16-14-10-12(11-5-4-6-13(23)9-11)7-8-15(14)24-17(25-16)19(20,21)22/h4-10H,23H2,1-3H3,(H,24,25,26)
AuxInfo	1/1/N:15,16,17,1,2,5,3,4,7,6,10,9,12,8,11,13,14,19,18,24,25,26,22,20,21,23/E:(1,2,3)(20,21,22)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNFFFHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s6;s3d6;s2d7s9;s4d8;d5s7;s8;;;;;s14;s15s16s17;s11d14;d13s14;s12;s13s19;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s22;s22;s23;/rC:-1.7284,-2.0063,0;-.8653,-1.5013,0;0,1.0056,0;.8679,1.5135,0;-2.6004,-1.5063,0;.8679,-.4977,0;-1.7373,-.0012,0;1.7371,0,0;;-.8653,-.5013,0;1.7358,1.0056,0;-2.6093,-.5012,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3357,-2.499,0;2.9696,-2.865,0;3.9698,-1.133,0;4.3394,1.5082,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;-3.4767,-.0037,0;2.6037,-1.4989,0;3.8391,2.374,0;4.8396,.6423,0;5.2052,2.0084,0;-1.7262,-2.5063,0;-.4315,-1.75,0;-.4337,1.2543,0;.8679,2.0135,0;-3.0319,-1.7588,0;.8677,-.9977,0;-1.7373,.4988,0;4.5857,-2.066,0;4.0857,-2.932,0;4.7687,-2.7491,0;2.5367,-2.6149,0;3.4026,-3.115,0;2.7196,-3.2979,0;3.5368,-.8829,0;4.4028,-1.383,0;4.2198,-.7,0;-3.909,-.255,0;-3.4782,.4963,0;2.1707,-1.7489,0;
Duplicates	DB07612
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07612.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07612.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07612.sdf