CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199722_p0 (2542714)

Formula C₂₂H₂₆FN₅

MW 379.48

InChIKey DMHKQLBLBFYTBM-LQFNOIFHNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.4341

PSA 44.29

MR 119.395

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.56205

PM7_Total_Energy_ev -4448.57725

PM7_Electronic_Energy_ev -36571.98826

PM7_Dipole_Debye 5.12567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.686

PM7_LUMO_Energy_ev -1.008

PM7_COSMO_Area_square_ang 413.06

PM7_COSMO_Volue_cubic_ang 471.05

PM7_Electron_Affinity_ev 1.008

PM7_Ionization_Energy_ev 8.686

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -4.847

PM7_Electronigativity_ev 4.847

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 3.0598344620995053

OPENEYE_Name 2-(4-fluorophenyl)-~{N}-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine

SMILES c1ccc2c(c1)c(nc(n2)c3ccc(cc3)F)NCCCN4CCN(CC4)C

Canonical_SMILES CN1CCN(CC1)CCCNc1nc(nc2c1cccc2)c1ccc(cc1)F

InChI 1/C22H26FN5/c1-27-13-15-28(16-14-27)12-4-11-24-22-19-5-2-3-6-20(19)25-21(26-22)17-7-9-18(23)10-8-17/h2-3,5-10H,4,11-16H2,1H3,(H,24,25,26)/f/h24H

InChI_3D 1S/C22H26FN5/c1-27-13-15-28(16-14-27)12-4-11-24-22-19-5-2-3-6-20(19)25-21(26-22)17-7-9-18(23)10-8-17/h2-3,5-10H,4,11-16H2,1H3,(H,24,25,26)

AuxInfo 1/1/N:19,1,2,20,3,6,4,5,7,8,22,21,15,16,17,18,10,12,9,11,14,13,28,27,23,24,25,26/E:(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s10;;;s15;s16;;;s20;s20;s11d14;d13s14;s15s16s19;s17s18s21;s13s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;/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;7.8113,-3.5044,0;6.9438,-5.0067,0;6.9409,-3.0018,0;6.0734,-4.5041,0;8.6745,-5.0045,0;4.3357,-2.499,0;5.2017,-2.9991,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;7.8085,-4.5044,0;6.0677,-3.4992,0;2.6037,-1.4989,0;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;8.3036,-3.5922,0;7.9828,-3.0347,0;6.6227,-5.39,0;7.2659,-5.3892,0;7.2631,-2.6194,0;6.621,-2.6175,0;5.5807,-4.4191,0;5.9033,-4.9743,0;8.4244,-5.4375,0;8.9245,-4.5715,0;9.1075,-5.2545,0;4.0857,-2.932,0;4.5857,-2.066,0;5.4517,-2.5661,0;4.9517,-3.4321,0;3.2197,-2.432,0;3.7197,-1.566,0;2.1707,-1.7489,0;

Duplicates CHEMBL5199722_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199722_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199722_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199722_p0.sdf

Formula	C₂₂H₂₆FN₅
MW	379.48
InChIKey	DMHKQLBLBFYTBM-LQFNOIFHNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.4341
PSA	44.29
MR	119.395
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.56205
PM7_Total_Energy_ev	-4448.57725
PM7_Electronic_Energy_ev	-36571.98826
PM7_Dipole_Debye	5.12567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.686
PM7_LUMO_Energy_ev	-1.008
PM7_COSMO_Area_square_ang	413.06
PM7_COSMO_Volue_cubic_ang	471.05
PM7_Electron_Affinity_ev	1.008
PM7_Ionization_Energy_ev	8.686
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-4.847
PM7_Electronigativity_ev	4.847
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	3.0598344620995053
OPENEYE_Name	2-(4-fluorophenyl)-~{N}-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine
SMILES	c1ccc2c(c1)c(nc(n2)c3ccc(cc3)F)NCCCN4CCN(CC4)C
Canonical_SMILES	CN1CCN(CC1)CCCNc1nc(nc2c1cccc2)c1ccc(cc1)F
InChI	1/C22H26FN5/c1-27-13-15-28(16-14-27)12-4-11-24-22-19-5-2-3-6-20(19)25-21(26-22)17-7-9-18(23)10-8-17/h2-3,5-10H,4,11-16H2,1H3,(H,24,25,26)/f/h24H
InChI_3D	1S/C22H26FN5/c1-27-13-15-28(16-14-27)12-4-11-24-22-19-5-2-3-6-20(19)25-21(26-22)17-7-9-18(23)10-8-17/h2-3,5-10H,4,11-16H2,1H3,(H,24,25,26)
AuxInfo	1/1/N:19,1,2,20,3,6,4,5,7,8,22,21,15,16,17,18,10,12,9,11,14,13,28,27,23,24,25,26/E:(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s10;;;s15;s16;;;s20;s20;s11d14;d13s14;s15s16s19;s17s18s21;s13s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;/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;7.8113,-3.5044,0;6.9438,-5.0067,0;6.9409,-3.0018,0;6.0734,-4.5041,0;8.6745,-5.0045,0;4.3357,-2.499,0;5.2017,-2.9991,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;7.8085,-4.5044,0;6.0677,-3.4992,0;2.6037,-1.4989,0;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;8.3036,-3.5922,0;7.9828,-3.0347,0;6.6227,-5.39,0;7.2659,-5.3892,0;7.2631,-2.6194,0;6.621,-2.6175,0;5.5807,-4.4191,0;5.9033,-4.9743,0;8.4244,-5.4375,0;8.9245,-4.5715,0;9.1075,-5.2545,0;4.0857,-2.932,0;4.5857,-2.066,0;5.4517,-2.5661,0;4.9517,-3.4321,0;3.2197,-2.432,0;3.7197,-1.566,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5199722_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199722_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199722_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199722_p0.sdf