CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196315 (2539082)

Formula C₂₃H₁₄ClFN₄O₂

MW 432.84

InChIKey MPHOYAPLXAIPAZ-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 4.5

logP 4.2099

PSA 91.5

MR 118.142

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.06961

PM7_Total_Energy_ev -5080.8955

PM7_Electronic_Energy_ev -40236.32789

PM7_Dipole_Debye 7.44417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.312

PM7_LUMO_Energy_ev -1.508

PM7_COSMO_Area_square_ang 403.03

PM7_COSMO_Volue_cubic_ang 466.16

PM7_Electron_Affinity_ev 1.508

PM7_Ionization_Energy_ev 9.312

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -5.41

PM7_Electronigativity_ev 5.41

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 3.750397232188621

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

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)c4nc5ccc(cc5c(=O)[nH]4)Cl)F

Canonical_SMILES Clc1ccc2c(c1)c(=O)[nH]c(n2)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2

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

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

AuxInfo 1/1/N:1,2,3,4,5,8,7,6,9,23,10,15,18,11,12,13,14,17,16,19,20,22,21,31,30,24,26,25,27,29,28/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFClHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;;d3;d4s11;s9;s10;s5d9;s6d14;s7d13;s8d10;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;3.471,-2.9965,0;-1.7355,-3.9844,0;3.4709,-4.0017,0;-2.6052,-4.4894,0;1.736,-2.9963,0;-1.7423,-5.9956,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;-.8715,-5.5009,0;2.6036,-2.4989,0;-.8694,-4.4953,0;2.6033,-4.5093,0;-2.6086,-5.495,0;2.6038,-.4989,0;.8683,-4.4988,0;2.6012,1.5124,0;-.0065,-6.0027,0;2.6037,-1.4989,0;-.0023,-3.9915,0;3.4748,.0022,0;.8662,-5.5044,0;3.4735,1.0079,0;2.5985,2.5124,0;-.0099,-7.0027,0;2.6032,-5.5093,0;-3.4755,-5.9933,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;-1.7339,-3.4844,0;3.9046,-4.2505,0;-3.0381,-4.2392,0;1.3034,-2.7456,0;-1.7442,-6.4956,0;2.1037,-1.4988,0;3.1037,-1.499,0;1.2984,-5.7559,0;3.9064,1.258,0;

Duplicates CHEMBL5196315

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196315.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196315.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196315.sdf

Formula	C₂₃H₁₄ClFN₄O₂
MW	432.84
InChIKey	MPHOYAPLXAIPAZ-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	4.5
logP	4.2099
PSA	91.5
MR	118.142
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.06961
PM7_Total_Energy_ev	-5080.8955
PM7_Electronic_Energy_ev	-40236.32789
PM7_Dipole_Debye	7.44417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.312
PM7_LUMO_Energy_ev	-1.508
PM7_COSMO_Area_square_ang	403.03
PM7_COSMO_Volue_cubic_ang	466.16
PM7_Electron_Affinity_ev	1.508
PM7_Ionization_Energy_ev	9.312
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-5.41
PM7_Electronigativity_ev	5.41
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	3.750397232188621
OPENEYE_Name	6-chloro-2-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]phenyl]-3~{H}-quinazolin-4-one
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)c4nc5ccc(cc5c(=O)[nH]4)Cl)F
Canonical_SMILES	Clc1ccc2c(c1)c(=O)[nH]c(n2)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C23H14ClFN4O2/c24-13-6-8-19-17(11-13)22(30)27-21(26-19)16-9-12(5-7-18(16)25)10-20-14-3-1-2-4-15(14)23(31)29-28-20/h1-9,11H,10H2,(H,29,31)(H,26,27,30)/f/h27,29H
InChI_3D	1S/C23H14ClFN4O2/c24-13-6-8-19-17(11-13)22(30)27-21(26-19)16-9-12(5-7-18(16)25)10-20-14-3-1-2-4-15(14)23(31)29-28-20/h1-9,11H,10H2,(H,29,31)(H,26,27,30)
AuxInfo	1/1/N:1,2,3,4,5,8,7,6,9,23,10,15,18,11,12,13,14,17,16,19,20,22,21,31,30,24,26,25,27,29,28/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFClHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;;d3;d4s11;s9;s10;s5d9;s6d14;s7d13;s8d10;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;3.471,-2.9965,0;-1.7355,-3.9844,0;3.4709,-4.0017,0;-2.6052,-4.4894,0;1.736,-2.9963,0;-1.7423,-5.9956,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;-.8715,-5.5009,0;2.6036,-2.4989,0;-.8694,-4.4953,0;2.6033,-4.5093,0;-2.6086,-5.495,0;2.6038,-.4989,0;.8683,-4.4988,0;2.6012,1.5124,0;-.0065,-6.0027,0;2.6037,-1.4989,0;-.0023,-3.9915,0;3.4748,.0022,0;.8662,-5.5044,0;3.4735,1.0079,0;2.5985,2.5124,0;-.0099,-7.0027,0;2.6032,-5.5093,0;-3.4755,-5.9933,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;-1.7339,-3.4844,0;3.9046,-4.2505,0;-3.0381,-4.2392,0;1.3034,-2.7456,0;-1.7442,-6.4956,0;2.1037,-1.4988,0;3.1037,-1.499,0;1.2984,-5.7559,0;3.9064,1.258,0;
Duplicates	CHEMBL5196315
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196315.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196315.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196315.sdf