CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187050_p0 (2528930)

Formula C₁₉H₂₁FN₄

MW 324.4

InChIKey UVDNCKHXDAENHF-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 3.8725

PSA 41.05

MR 96.3617

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.21696

PM7_Total_Energy_ev -3826.63273

PM7_Electronic_Energy_ev -28588.54952

PM7_Dipole_Debye 6.94586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.715

PM7_LUMO_Energy_ev -0.996

PM7_COSMO_Area_square_ang 360.53

PM7_COSMO_Volue_cubic_ang 404.43

PM7_Electron_Affinity_ev 0.996

PM7_Ionization_Energy_ev 8.715

PM7_Energy_Gap_ev 7.719

PM7_Global_Hardness_ev 3.8595

PM7_Global_Softness_ev 0.25910091980826533

PM7_Chemical_Potential_ev -4.8555

PM7_Electronigativity_ev 4.8555

PM7_Back_Donation_Energy_ev -0.964875

PM7_Electrophilicity_ev 3.054266129032258

OPENEYE_Name ~{N}-[2-(4-fluorophenyl)quinazolin-4-yl]-~{N}',~{N}'-dimethyl-propane-1,3-diamine

SMILES c1ccc2c(c1)c(nc(n2)c3ccc(cc3)F)NCCCN(C)C

Canonical_SMILES CN(CCCNc1nc(nc2c1cccc2)c1ccc(cc1)F)C

InChI 1/C19H21FN4/c1-24(2)13-5-12-21-19-16-6-3-4-7-17(16)22-18(23-19)14-8-10-15(20)11-9-14/h3-4,6-11H,5,12-13H2,1-2H3,(H,21,22,23)/f/h21H

InChI_3D 1S/C19H21FN4/c1-24(2)13-5-12-21-19-16-6-3-4-7-17(16)22-18(23-19)14-8-10-15(20)11-9-14/h3-4,6-11H,5,12-13H2,1-2H3,(H,21,22,23)

AuxInfo 1/1/N:15,16,1,2,17,3,6,4,5,7,8,18,19,10,12,9,11,14,13,24,22,20,21,23/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s10;;;;s17;s17;s11d14;d13s14;s13s18;s15s16s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:;0,1.0056,0;.8679,-.4977,0;4.3362,2.5082,0;5.2041,1.0059,0;.8679,1.5135,0;5.2065,3.0111,0;6.0745,1.5088,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;6.0801,2.5139,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0676,-4.4992,0;6.9337,-2.9992,0;4.3357,-2.499,0;3.4697,-1.999,0;5.2017,-2.9991,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;6.0677,-3.4992,0;6.946,3.0142,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;3.9027,2.7574,0;5.2036,.5059,0;.8679,2.0135,0;5.2049,3.5111,0;6.5068,1.2576,0;5.5676,-4.4991,0;6.5676,-4.4992,0;6.0676,-4.9992,0;7.1837,-3.4323,0;6.6838,-2.5662,0;7.3668,-2.7493,0;4.0857,-2.932,0;4.5857,-2.066,0;3.2197,-2.432,0;3.7197,-1.566,0;4.9517,-3.4321,0;5.4517,-2.5661,0;2.1707,-1.7489,0;

Duplicates CHEMBL5187050_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187050_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187050_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187050_p0.sdf

Formula	C₁₉H₂₁FN₄
MW	324.4
InChIKey	UVDNCKHXDAENHF-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	3.8725
PSA	41.05
MR	96.3617
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.21696
PM7_Total_Energy_ev	-3826.63273
PM7_Electronic_Energy_ev	-28588.54952
PM7_Dipole_Debye	6.94586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.715
PM7_LUMO_Energy_ev	-0.996
PM7_COSMO_Area_square_ang	360.53
PM7_COSMO_Volue_cubic_ang	404.43
PM7_Electron_Affinity_ev	0.996
PM7_Ionization_Energy_ev	8.715
PM7_Energy_Gap_ev	7.719
PM7_Global_Hardness_ev	3.8595
PM7_Global_Softness_ev	0.25910091980826533
PM7_Chemical_Potential_ev	-4.8555
PM7_Electronigativity_ev	4.8555
PM7_Back_Donation_Energy_ev	-0.964875
PM7_Electrophilicity_ev	3.054266129032258
OPENEYE_Name	~{N}-[2-(4-fluorophenyl)quinazolin-4-yl]-~{N}',~{N}'-dimethyl-propane-1,3-diamine
SMILES	c1ccc2c(c1)c(nc(n2)c3ccc(cc3)F)NCCCN(C)C
Canonical_SMILES	CN(CCCNc1nc(nc2c1cccc2)c1ccc(cc1)F)C
InChI	1/C19H21FN4/c1-24(2)13-5-12-21-19-16-6-3-4-7-17(16)22-18(23-19)14-8-10-15(20)11-9-14/h3-4,6-11H,5,12-13H2,1-2H3,(H,21,22,23)/f/h21H
InChI_3D	1S/C19H21FN4/c1-24(2)13-5-12-21-19-16-6-3-4-7-17(16)22-18(23-19)14-8-10-15(20)11-9-14/h3-4,6-11H,5,12-13H2,1-2H3,(H,21,22,23)
AuxInfo	1/1/N:15,16,1,2,17,3,6,4,5,7,8,18,19,10,12,9,11,14,13,24,22,20,21,23/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s10;;;;s17;s17;s11d14;d13s14;s13s18;s15s16s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:;0,1.0056,0;.8679,-.4977,0;4.3362,2.5082,0;5.2041,1.0059,0;.8679,1.5135,0;5.2065,3.0111,0;6.0745,1.5088,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;6.0801,2.5139,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0676,-4.4992,0;6.9337,-2.9992,0;4.3357,-2.499,0;3.4697,-1.999,0;5.2017,-2.9991,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;6.0677,-3.4992,0;6.946,3.0142,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;3.9027,2.7574,0;5.2036,.5059,0;.8679,2.0135,0;5.2049,3.5111,0;6.5068,1.2576,0;5.5676,-4.4991,0;6.5676,-4.4992,0;6.0676,-4.9992,0;7.1837,-3.4323,0;6.6838,-2.5662,0;7.3668,-2.7493,0;4.0857,-2.932,0;4.5857,-2.066,0;3.2197,-2.432,0;3.7197,-1.566,0;4.9517,-3.4321,0;5.4517,-2.5661,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5187050_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187050_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187050_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187050_p0.sdf