CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198424 (2541348)

Formula C₂₃H₁₈FN₅

MW 383.43

InChIKey WYXMKTQSYLOAAG-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 5.7519

PSA 68.76

MR 114.689

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.85543

PM7_Total_Energy_ev -4462.89537

PM7_Electronic_Energy_ev -34798.86452

PM7_Dipole_Debye 6.39405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.824

PM7_LUMO_Energy_ev -1.018

PM7_COSMO_Area_square_ang 395.29

PM7_COSMO_Volue_cubic_ang 445.68

PM7_Electron_Affinity_ev 1.018

PM7_Ionization_Energy_ev 7.824

PM7_Energy_Gap_ev 6.806

PM7_Global_Hardness_ev 3.403

PM7_Global_Softness_ev 0.29385836027034967

PM7_Chemical_Potential_ev -4.421

PM7_Electronigativity_ev 4.421

PM7_Back_Donation_Energy_ev -0.85075

PM7_Electrophilicity_ev 2.871766235674405

OPENEYE_Name ~{N}4-[1-[(3-fluorophenyl)methyl]indol-5-yl]quinazoline-4,6-diamine

SMILES c1cc(cc(c1)F)Cn2ccc3c2ccc(c3)Nc4c5cc(ccc5ncn4)N

Canonical_SMILES Fc1cccc(c1)Cn1ccc2c1ccc(c2)Nc1ncnc2c1cc(N)cc2

InChI 1/C23H18FN5/c24-17-3-1-2-15(10-17)13-29-9-8-16-11-19(5-7-22(16)29)28-23-20-12-18(25)4-6-21(20)26-14-27-23/h1-12,14H,13,25H2,(H,26,27,28)/f/h28H

InChI_3D 1S/C23H18FN5/c24-17-3-1-2-15(10-17)13-29-9-8-16-11-19(5-7-22(16)29)28-23-20-12-18(25)4-6-21(20)26-14-27-23/h1-12,14H,13,25H2,(H,26,27,28)

AuxInfo 1/1/N:1,2,7,5,6,3,4,8,12,11,9,10,23,13,16,14,21,19,20,15,17,18,22,29,27,24,25,28,26/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNNNNFHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;;;;;d8;;s8s9;s10;s2d11;s3d15;s4d14;s5d10;s6d9;d7s11;s15;s16;d13s17;s13d22;s12s18s23;s19;s20s22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s27;s27;s28;/rC:9.2009,-2.1035,0;8.2233,-2.3142,0;.8679,1.5135,0;5.2147,-1.9964,0;0,1.0056,0;4.3415,-1.4974,0;9.8734,-2.8505,0;4.5422,-4.4898,0;3.4711,-2.9996,0;.8679,-.4977,0;8.584,-4.0114,0;5.5437,-4.5966,0;3.4735,1.0079,0;4.3344,-3.5043,0;1.7371,0,0;7.9115,-3.2643,0;1.7358,1.0056,0;5.2072,-3.0021,0;;3.4697,-1.999,0;9.5684,-3.8083,0;2.6038,-.4989,0;6.933,-3.4708,0;2.6012,1.5123,0;3.4748,.0023,0;5.9545,-3.6772,0;-.8653,-.5013,0;2.6037,-1.4989,0;10.2375,-4.5514,0;9.3547,-1.6277,0;7.8887,-1.9426,0;.8679,2.0135,0;5.6481,-1.7471,0;-.4337,1.2543,0;4.3408,-.9974,0;10.3622,-2.7451,0;4.207,-4.8608,0;3.0376,-3.2487,0;.8677,-.9977,0;8.4281,-4.4864,0;5.793,-5.0299,0;3.9064,1.258,0;7.0362,-3.96,0;6.8298,-2.9815,0;-.8646,-1.0013,0;-1.2987,-.2519,0;2.1707,-1.7489,0;

Duplicates CHEMBL5198424

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198424.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198424.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198424.sdf

Formula	C₂₃H₁₈FN₅
MW	383.43
InChIKey	WYXMKTQSYLOAAG-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	5.7519
PSA	68.76
MR	114.689
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.85543
PM7_Total_Energy_ev	-4462.89537
PM7_Electronic_Energy_ev	-34798.86452
PM7_Dipole_Debye	6.39405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.824
PM7_LUMO_Energy_ev	-1.018
PM7_COSMO_Area_square_ang	395.29
PM7_COSMO_Volue_cubic_ang	445.68
PM7_Electron_Affinity_ev	1.018
PM7_Ionization_Energy_ev	7.824
PM7_Energy_Gap_ev	6.806
PM7_Global_Hardness_ev	3.403
PM7_Global_Softness_ev	0.29385836027034967
PM7_Chemical_Potential_ev	-4.421
PM7_Electronigativity_ev	4.421
PM7_Back_Donation_Energy_ev	-0.85075
PM7_Electrophilicity_ev	2.871766235674405
OPENEYE_Name	~{N}4-[1-[(3-fluorophenyl)methyl]indol-5-yl]quinazoline-4,6-diamine
SMILES	c1cc(cc(c1)F)Cn2ccc3c2ccc(c3)Nc4c5cc(ccc5ncn4)N
Canonical_SMILES	Fc1cccc(c1)Cn1ccc2c1ccc(c2)Nc1ncnc2c1cc(N)cc2
InChI	1/C23H18FN5/c24-17-3-1-2-15(10-17)13-29-9-8-16-11-19(5-7-22(16)29)28-23-20-12-18(25)4-6-21(20)26-14-27-23/h1-12,14H,13,25H2,(H,26,27,28)/f/h28H
InChI_3D	1S/C23H18FN5/c24-17-3-1-2-15(10-17)13-29-9-8-16-11-19(5-7-22(16)29)28-23-20-12-18(25)4-6-21(20)26-14-27-23/h1-12,14H,13,25H2,(H,26,27,28)
AuxInfo	1/1/N:1,2,7,5,6,3,4,8,12,11,9,10,23,13,16,14,21,19,20,15,17,18,22,29,27,24,25,28,26/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNNNNFHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;;;;;d8;;s8s9;s10;s2d11;s3d15;s4d14;s5d10;s6d9;d7s11;s15;s16;d13s17;s13d22;s12s18s23;s19;s20s22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s27;s27;s28;/rC:9.2009,-2.1035,0;8.2233,-2.3142,0;.8679,1.5135,0;5.2147,-1.9964,0;0,1.0056,0;4.3415,-1.4974,0;9.8734,-2.8505,0;4.5422,-4.4898,0;3.4711,-2.9996,0;.8679,-.4977,0;8.584,-4.0114,0;5.5437,-4.5966,0;3.4735,1.0079,0;4.3344,-3.5043,0;1.7371,0,0;7.9115,-3.2643,0;1.7358,1.0056,0;5.2072,-3.0021,0;;3.4697,-1.999,0;9.5684,-3.8083,0;2.6038,-.4989,0;6.933,-3.4708,0;2.6012,1.5123,0;3.4748,.0023,0;5.9545,-3.6772,0;-.8653,-.5013,0;2.6037,-1.4989,0;10.2375,-4.5514,0;9.3547,-1.6277,0;7.8887,-1.9426,0;.8679,2.0135,0;5.6481,-1.7471,0;-.4337,1.2543,0;4.3408,-.9974,0;10.3622,-2.7451,0;4.207,-4.8608,0;3.0376,-3.2487,0;.8677,-.9977,0;8.4281,-4.4864,0;5.793,-5.0299,0;3.9064,1.258,0;7.0362,-3.96,0;6.8298,-2.9815,0;-.8646,-1.0013,0;-1.2987,-.2519,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5198424
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198424.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198424.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198424.sdf