CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186623 (2528480)

Formula C₂₃H₁₄ClFN₄O₂

MW 432.84

InChIKey UIQIZPXTLZLGLG-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.2099

PSA 91.5

MR 118.142

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.59984

PM7_Total_Energy_ev -5081.31052

PM7_Electronic_Energy_ev -39650.8648

PM7_Dipole_Debye 6.16028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.443

PM7_LUMO_Energy_ev -1.516

PM7_COSMO_Area_square_ang 409.34

PM7_COSMO_Volue_cubic_ang 467.44

PM7_Electron_Affinity_ev 1.516

PM7_Ionization_Energy_ev 9.443

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -5.4795

PM7_Electronigativity_ev 5.4795

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 3.7876775892519237

OPENEYE_Name 6-chloro-2-[3-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]phenyl]-3~{H}-quinazolin-4-one

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3cc(cc(c3)F)c4nc5ccc(cc5c(=O)[nH]4)Cl

Canonical_SMILES Fc1cc(cc(c1)c1nc2ccc(cc2c(=O)[nH]1)Cl)Cc1n[nH]c(=O)c2c1cccc2

InChI 1/C23H14ClFN4O2/c24-14-5-6-19-18(11-14)22(30)27-21(26-19)13-7-12(8-15(25)10-13)9-20-16-3-1-2-4-17(16)23(31)29-28-20/h1-8,10-11H,9H2,(H,29,31)(H,26,27,30)/f/h27,29H

InChI_3D 1S/C23H14ClFN4O2/c24-14-5-6-19-18(11-14)22(30)27-21(26-19)13-7-12(8-15(25)10-13)9-20-16-3-1-2-4-17(16)23(31)29-28-20/h1-8,10-11H,9H2,(H,29,31)(H,26,27,30)

AuxInfo 1/1/N:1,2,3,4,6,5,7,10,23,8,9,15,13,18,17,11,12,14,16,19,20,22,21,31,30,24,26,25,27,29,28/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFClHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;;d3;d4s11;d7s8;s9;s7d10;s5d14;d8s10;s6d9;s11;s13;s12;s14;s15s19;s16d20;d19;s20s22;s21s25;d21;d22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s26;s27;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;5.2116,-7.0051,0;6.0866,-7.5006,0;3.4688,-3.0003,0;2.6032,-4.5041,0;6.9509,-5.9952,0;1.7337,-3.0027,0;1.7371,0,0;1.7358,1.0057,0;3.4731,-4.0003,0;6.084,-5.4934,0;2.6036,-2.4989,0;5.215,-5.9995,0;1.7291,-4.0078,0;6.9563,-6.9956,0;2.6038,-.4989,0;4.3405,-4.4979,0;2.6012,1.5124,0;6.0802,-4.4934,0;2.6037,-1.4989,0;4.3423,-5.5055,0;3.4748,.0022,0;5.2095,-3.9918,0;3.4735,1.0079,0;2.5985,2.5124,0;6.9451,-3.9913,0;.8638,-4.5089,0;7.8243,-7.4922,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;4.7792,-7.2561,0;6.0893,-8.0006,0;3.9015,-2.7497,0;2.6053,-5.0041,0;7.3833,-5.7442,0;1.3011,-2.752,0;2.1037,-1.4988,0;3.1037,-1.499,0;5.2083,-3.4918,0;3.9064,1.258,0;

Duplicates CHEMBL5186623

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186623.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186623.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186623.sdf

Formula	C₂₃H₁₄ClFN₄O₂
MW	432.84
InChIKey	UIQIZPXTLZLGLG-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.2099
PSA	91.5
MR	118.142
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.59984
PM7_Total_Energy_ev	-5081.31052
PM7_Electronic_Energy_ev	-39650.8648
PM7_Dipole_Debye	6.16028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.443
PM7_LUMO_Energy_ev	-1.516
PM7_COSMO_Area_square_ang	409.34
PM7_COSMO_Volue_cubic_ang	467.44
PM7_Electron_Affinity_ev	1.516
PM7_Ionization_Energy_ev	9.443
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-5.4795
PM7_Electronigativity_ev	5.4795
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	3.7876775892519237
OPENEYE_Name	6-chloro-2-[3-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]phenyl]-3~{H}-quinazolin-4-one
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3cc(cc(c3)F)c4nc5ccc(cc5c(=O)[nH]4)Cl
Canonical_SMILES	Fc1cc(cc(c1)c1nc2ccc(cc2c(=O)[nH]1)Cl)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C23H14ClFN4O2/c24-14-5-6-19-18(11-14)22(30)27-21(26-19)13-7-12(8-15(25)10-13)9-20-16-3-1-2-4-17(16)23(31)29-28-20/h1-8,10-11H,9H2,(H,29,31)(H,26,27,30)/f/h27,29H
InChI_3D	1S/C23H14ClFN4O2/c24-14-5-6-19-18(11-14)22(30)27-21(26-19)13-7-12(8-15(25)10-13)9-20-16-3-1-2-4-17(16)23(31)29-28-20/h1-8,10-11H,9H2,(H,29,31)(H,26,27,30)
AuxInfo	1/1/N:1,2,3,4,6,5,7,10,23,8,9,15,13,18,17,11,12,14,16,19,20,22,21,31,30,24,26,25,27,29,28/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFClHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;;d3;d4s11;d7s8;s9;s7d10;s5d14;d8s10;s6d9;s11;s13;s12;s14;s15s19;s16d20;d19;s20s22;s21s25;d21;d22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s26;s27;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;5.2116,-7.0051,0;6.0866,-7.5006,0;3.4688,-3.0003,0;2.6032,-4.5041,0;6.9509,-5.9952,0;1.7337,-3.0027,0;1.7371,0,0;1.7358,1.0057,0;3.4731,-4.0003,0;6.084,-5.4934,0;2.6036,-2.4989,0;5.215,-5.9995,0;1.7291,-4.0078,0;6.9563,-6.9956,0;2.6038,-.4989,0;4.3405,-4.4979,0;2.6012,1.5124,0;6.0802,-4.4934,0;2.6037,-1.4989,0;4.3423,-5.5055,0;3.4748,.0022,0;5.2095,-3.9918,0;3.4735,1.0079,0;2.5985,2.5124,0;6.9451,-3.9913,0;.8638,-4.5089,0;7.8243,-7.4922,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;4.7792,-7.2561,0;6.0893,-8.0006,0;3.9015,-2.7497,0;2.6053,-5.0041,0;7.3833,-5.7442,0;1.3011,-2.752,0;2.1037,-1.4988,0;3.1037,-1.499,0;5.2083,-3.4918,0;3.9064,1.258,0;
Duplicates	CHEMBL5186623
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186623.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186623.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186623.sdf