CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187122 (2529015)

Formula C₂₃H₁₄ClFN₄O₂

MW 432.84

InChIKey VANSNTBBTHJPEW-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 -13.17622

PM7_Total_Energy_ev -5081.24686

PM7_Electronic_Energy_ev -39901.46746

PM7_Dipole_Debye 5.704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.418

PM7_LUMO_Energy_ev -1.461

PM7_COSMO_Area_square_ang 405.55

PM7_COSMO_Volue_cubic_ang 465.84

PM7_Electron_Affinity_ev 1.461

PM7_Ionization_Energy_ev 9.418

PM7_Energy_Gap_ev 7.957

PM7_Global_Hardness_ev 3.9785

PM7_Global_Softness_ev 0.25135101168782203

PM7_Chemical_Potential_ev -5.4395

PM7_Electronigativity_ev 5.4395

PM7_Back_Donation_Energy_ev -0.994625

PM7_Electrophilicity_ev 3.718507006409451

OPENEYE_Name 5-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)c4nc5cccc(c5c(=O)[nH]4)Cl

Canonical_SMILES Fc1cc(cc(c1)c1nc2cccc(c2c(=O)[nH]1)Cl)Cc1n[nH]c(=O)c2c1cccc2

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

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

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,10,23,9,15,13,17,11,12,18,16,19,14,20,21,22,31,30,24,26,25,27,28,29/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFClHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;;d4;d5s11;d8s9;;s8d10;s6d14;d9s10;d7s14;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;6.0866,-7.5006,0;.8679,-.4978,0;.8679,1.5135,0;5.2116,-7.0051,0;6.9563,-6.9956,0;3.4688,-3.0003,0;2.6032,-4.5041,0;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;6.9509,-5.9952,0;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;7.8158,-5.4933,0;-.4327,-.2506,0;-.4337,1.2544,0;6.0893,-8.0006,0;.8677,-.9978,0;.8679,2.0135,0;4.7792,-7.2561,0;7.3903,-7.2439,0;3.9015,-2.7497,0;2.6053,-5.0041,0;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 CHEMBL5187122

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187122.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187122.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187122.sdf

Formula	C₂₃H₁₄ClFN₄O₂
MW	432.84
InChIKey	VANSNTBBTHJPEW-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	-13.17622
PM7_Total_Energy_ev	-5081.24686
PM7_Electronic_Energy_ev	-39901.46746
PM7_Dipole_Debye	5.704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.418
PM7_LUMO_Energy_ev	-1.461
PM7_COSMO_Area_square_ang	405.55
PM7_COSMO_Volue_cubic_ang	465.84
PM7_Electron_Affinity_ev	1.461
PM7_Ionization_Energy_ev	9.418
PM7_Energy_Gap_ev	7.957
PM7_Global_Hardness_ev	3.9785
PM7_Global_Softness_ev	0.25135101168782203
PM7_Chemical_Potential_ev	-5.4395
PM7_Electronigativity_ev	5.4395
PM7_Back_Donation_Energy_ev	-0.994625
PM7_Electrophilicity_ev	3.718507006409451
OPENEYE_Name	5-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)c4nc5cccc(c5c(=O)[nH]4)Cl
Canonical_SMILES	Fc1cc(cc(c1)c1nc2cccc(c2c(=O)[nH]1)Cl)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C23H14ClFN4O2/c24-17-6-3-7-18-20(17)23(31)27-21(26-18)13-8-12(9-14(25)11-13)10-19-15-4-1-2-5-16(15)22(30)29-28-19/h1-9,11H,10H2,(H,29,30)(H,26,27,31)/f/h27,29H
InChI_3D	1S/C23H14ClFN4O2/c24-17-6-3-7-18-20(17)23(31)27-21(26-18)13-8-12(9-14(25)11-13)10-19-15-4-1-2-5-16(15)22(30)29-28-19/h1-9,11H,10H2,(H,29,30)(H,26,27,31)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,10,23,9,15,13,17,11,12,18,16,19,14,20,21,22,31,30,24,26,25,27,28,29/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFClHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;;d4;d5s11;d8s9;;s8d10;s6d14;d9s10;d7s14;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;6.0866,-7.5006,0;.8679,-.4978,0;.8679,1.5135,0;5.2116,-7.0051,0;6.9563,-6.9956,0;3.4688,-3.0003,0;2.6032,-4.5041,0;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;6.9509,-5.9952,0;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;7.8158,-5.4933,0;-.4327,-.2506,0;-.4337,1.2544,0;6.0893,-8.0006,0;.8677,-.9978,0;.8679,2.0135,0;4.7792,-7.2561,0;7.3903,-7.2439,0;3.9015,-2.7497,0;2.6053,-5.0041,0;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	CHEMBL5187122
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187122.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187122.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187122.sdf