CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199722_p7 (2542715)

Formula C₂₂H₂₇FN₅

MW 380.49

InChIKey DMHKQLBLBFYTBM-ZIMDCRPANA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.6483

PSA 45.49

MR 120.357

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.1965

PM7_Total_Energy_ev -4456.375

PM7_Electronic_Energy_ev -40418.83502

PM7_Dipole_Debye 10.96551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.584

PM7_LUMO_Energy_ev -3.813

PM7_COSMO_Area_square_ang 364.59

PM7_COSMO_Volue_cubic_ang 473.4

PM7_Electron_Affinity_ev 3.813

PM7_Ionization_Energy_ev 11.584

PM7_Energy_Gap_ev 7.771

PM7_Global_Hardness_ev 3.8855

PM7_Global_Softness_ev 0.2573671342169605

PM7_Chemical_Potential_ev -7.6985

PM7_Electronigativity_ev 7.6985

PM7_Back_Donation_Energy_ev -0.971375

PM7_Electrophilicity_ev 7.626676392999614

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

SMILES c1ccc2c(c1)c(nc(n2)c3ccc(cc3)F)NCCC[NH+]4CCN(CC4)C

Canonical_SMILES CN1CC[NH+](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)/p+1/fC22H27FN5/h24,28H/q+1

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)/p+1

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:55nCCCCCCCCCCCCCCCCCCCCCCNNNN+NFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;8.0541,-2.7549,0;8.3585,-4.4627,0;7.0646,-2.9312,0;7.369,-4.6391,0;9.6807,-3.346,0;4.3357,-2.499,0;5.2017,-2.9991,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;8.6962,-3.5215,0;6.7172,-3.8742,0;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;8.4871,-2.5048,0;7.8826,-2.2852,0;8.3599,-4.9627,0;8.8512,-4.5477,0;7.0646,-2.4312,0;6.5724,-2.8434,0;6.9374,-4.8916,0;7.5418,-5.1083,0;9.7684,-3.8383,0;9.5929,-2.8538,0;10.1729,-3.2583,0;4.0857,-2.932,0;4.5857,-2.066,0;4.9517,-3.4321,0;5.4517,-2.5661,0;3.2197,-2.432,0;3.7197,-1.566,0;2.1707,-1.7489,0;6.3972,-4.2584,0;

Duplicates CHEMBL5199722_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199722_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199722_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199722_p7.sdf

Formula	C₂₂H₂₇FN₅
MW	380.49
InChIKey	DMHKQLBLBFYTBM-ZIMDCRPANA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.6483
PSA	45.49
MR	120.357
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.1965
PM7_Total_Energy_ev	-4456.375
PM7_Electronic_Energy_ev	-40418.83502
PM7_Dipole_Debye	10.96551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.584
PM7_LUMO_Energy_ev	-3.813
PM7_COSMO_Area_square_ang	364.59
PM7_COSMO_Volue_cubic_ang	473.4
PM7_Electron_Affinity_ev	3.813
PM7_Ionization_Energy_ev	11.584
PM7_Energy_Gap_ev	7.771
PM7_Global_Hardness_ev	3.8855
PM7_Global_Softness_ev	0.2573671342169605
PM7_Chemical_Potential_ev	-7.6985
PM7_Electronigativity_ev	7.6985
PM7_Back_Donation_Energy_ev	-0.971375
PM7_Electrophilicity_ev	7.626676392999614
OPENEYE_Name	2-(4-fluorophenyl)-~{N}-[3-(4-methylpiperazin-1-ium-1-yl)propyl]quinazolin-4-amine
SMILES	c1ccc2c(c1)c(nc(n2)c3ccc(cc3)F)NCCC[NH+]4CCN(CC4)C
Canonical_SMILES	CN1CC[NH+](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)/p+1/fC22H27FN5/h24,28H/q+1
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)/p+1
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:55nCCCCCCCCCCCCCCCCCCCCCCNNNN+NFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;8.0541,-2.7549,0;8.3585,-4.4627,0;7.0646,-2.9312,0;7.369,-4.6391,0;9.6807,-3.346,0;4.3357,-2.499,0;5.2017,-2.9991,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;8.6962,-3.5215,0;6.7172,-3.8742,0;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;8.4871,-2.5048,0;7.8826,-2.2852,0;8.3599,-4.9627,0;8.8512,-4.5477,0;7.0646,-2.4312,0;6.5724,-2.8434,0;6.9374,-4.8916,0;7.5418,-5.1083,0;9.7684,-3.8383,0;9.5929,-2.8538,0;10.1729,-3.2583,0;4.0857,-2.932,0;4.5857,-2.066,0;4.9517,-3.4321,0;5.4517,-2.5661,0;3.2197,-2.432,0;3.7197,-1.566,0;2.1707,-1.7489,0;6.3972,-4.2584,0;
Duplicates	CHEMBL5199722_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199722_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199722_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199722_p7.sdf