CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187050_p7 (2528931)

Formula C₁₉H₂₂FN₄

MW 325.41

InChIKey UVDNCKHXDAENHF-LAMIDVMSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 2.4554

PSA 42.25

MR 97.6194

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.44943

PM7_Total_Energy_ev -3834.23157

PM7_Electronic_Energy_ev -30861.18203

PM7_Dipole_Debye 12.34048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.685

PM7_LUMO_Energy_ev -3.901

PM7_COSMO_Area_square_ang 330.82

PM7_COSMO_Volue_cubic_ang 407.06

PM7_Electron_Affinity_ev 3.901

PM7_Ionization_Energy_ev 11.685

PM7_Energy_Gap_ev 7.784

PM7_Global_Hardness_ev 3.892

PM7_Global_Softness_ev 0.2569373072970195

PM7_Chemical_Potential_ev -7.793

PM7_Electronigativity_ev 7.793

PM7_Back_Donation_Energy_ev -0.973

PM7_Electrophilicity_ev 7.802010405960946

OPENEYE_Name 3-[[2-(4-fluorophenyl)quinazolin-4-yl]amino]propyl-dimethyl-ammonium

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

Canonical_SMILES C[NH+](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)/p+1/fC19H22FN4/h21,24H/q+1

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)/p+1

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:46nCCCCCCCCCCCCCCCCCCCNNNN+FHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;5.5676,-4.3651,0;6.5677,-2.6332,0;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;5.1346,-4.1151,0;6.0006,-4.6152,0;5.3176,-4.7981,0;7.0007,-2.8832,0;6.8178,-2.2002,0;6.1347,-2.3831,0;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;6.5007,-3.7492,0;

Duplicates CHEMBL5187050_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187050_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187050_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187050_p7.sdf

Formula	C₁₉H₂₂FN₄
MW	325.41
InChIKey	UVDNCKHXDAENHF-LAMIDVMSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	2.4554
PSA	42.25
MR	97.6194
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.44943
PM7_Total_Energy_ev	-3834.23157
PM7_Electronic_Energy_ev	-30861.18203
PM7_Dipole_Debye	12.34048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.685
PM7_LUMO_Energy_ev	-3.901
PM7_COSMO_Area_square_ang	330.82
PM7_COSMO_Volue_cubic_ang	407.06
PM7_Electron_Affinity_ev	3.901
PM7_Ionization_Energy_ev	11.685
PM7_Energy_Gap_ev	7.784
PM7_Global_Hardness_ev	3.892
PM7_Global_Softness_ev	0.2569373072970195
PM7_Chemical_Potential_ev	-7.793
PM7_Electronigativity_ev	7.793
PM7_Back_Donation_Energy_ev	-0.973
PM7_Electrophilicity_ev	7.802010405960946
OPENEYE_Name	3-[[2-(4-fluorophenyl)quinazolin-4-yl]amino]propyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)c(nc(n2)c3ccc(cc3)F)NCCC[NH+](C)C
Canonical_SMILES	C[NH+](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)/p+1/fC19H22FN4/h21,24H/q+1
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)/p+1
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:46nCCCCCCCCCCCCCCCCCCCNNNN+FHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;5.5676,-4.3651,0;6.5677,-2.6332,0;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;5.1346,-4.1151,0;6.0006,-4.6152,0;5.3176,-4.7981,0;7.0007,-2.8832,0;6.8178,-2.2002,0;6.1347,-2.3831,0;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;6.5007,-3.7492,0;
Duplicates	CHEMBL5187050_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187050_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187050_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187050_p7.sdf