CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190783 (2533041)

Formula C₂₄H₁₇FN₄O₃

MW 428.42

InChIKey LHGQMFDYOIMYJB-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 3.5651

PSA 100.73

MR 119.624

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.98028

PM7_Total_Energy_ev -5272.23824

PM7_Electronic_Energy_ev -42669.72772

PM7_Dipole_Debye 4.4349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.72

PM7_LUMO_Energy_ev -1.244

PM7_COSMO_Area_square_ang 412.82

PM7_COSMO_Volue_cubic_ang 477.49

PM7_Electron_Affinity_ev 1.244

PM7_Ionization_Energy_ev 8.72

PM7_Energy_Gap_ev 7.476

PM7_Global_Hardness_ev 3.738

PM7_Global_Softness_ev 0.2675227394328518

PM7_Chemical_Potential_ev -4.982

PM7_Electronigativity_ev 4.982

PM7_Back_Donation_Energy_ev -0.9345

PM7_Electrophilicity_ev 3.320000535045479

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

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

Canonical_SMILES COc1ccc2c(c1)c(=O)[nH]c(n2)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2

InChI 1/C24H17FN4O3/c1-32-14-7-9-20-18(12-14)23(30)27-22(26-20)17-10-13(6-8-19(17)25)11-21-15-4-2-3-5-16(15)24(31)29-28-21/h2-10,12H,11H2,1H3,(H,29,31)(H,26,27,30)/f/h27,29H

InChI_3D 1S/C24H17FN4O3/c1-32-14-7-9-20-18(12-14)23(30)27-22(26-20)17-10-13(6-8-19(17)25)11-21-15-4-2-3-5-16(15)24(31)29-28-21/h2-10,12H,11H2,1H3,(H,29,31)(H,26,27,30)

AuxInfo 1/1/N:23,1,2,3,4,5,7,8,6,9,24,10,15,17,11,12,13,14,18,16,19,20,22,21,32,25,27,26,28,30,29,31/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d6;d5;;;d3;d4s11;s9;s10;s5d9;s6d14;s7d10;s8d13;s11;s13;s12;s14;;s15s19;s16d20;d19;s20s22;s21s26;d21;d22;s17s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s27;s28;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;-.0035,-7.0058,0;-.8787,-7.501,0;3.4709,-4.0017,0;1.736,-2.9963,0;-1.7425,-5.9954,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;-.8755,-5.4939,0;2.6036,-2.4989,0;-.0067,-6.0002,0;-1.7482,-6.9958,0;2.6033,-4.5093,0;2.6038,-.4989,0;.8683,-4.4988,0;2.6012,1.5124,0;-.8714,-4.4938,0;-3.4802,-6.9885,0;2.6037,-1.4989,0;.8662,-5.5065,0;3.4748,.0022,0;-.0005,-3.9925,0;3.4735,1.0079,0;2.5985,2.5124,0;-1.7361,-3.9915,0;-2.6163,-7.4922,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;.4288,-7.257,0;-.8815,-8.001,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-2.1749,-5.7443,0;-3.732,-7.4205,0;-3.2284,-6.5566,0;-3.9122,-6.7367,0;2.1037,-1.4988,0;3.1037,-1.499,0;.0008,-3.4925,0;3.9064,1.258,0;

Duplicates CHEMBL5190783

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190783.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190783.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190783.sdf

Formula	C₂₄H₁₇FN₄O₃
MW	428.42
InChIKey	LHGQMFDYOIMYJB-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	3.5651
PSA	100.73
MR	119.624
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.98028
PM7_Total_Energy_ev	-5272.23824
PM7_Electronic_Energy_ev	-42669.72772
PM7_Dipole_Debye	4.4349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.72
PM7_LUMO_Energy_ev	-1.244
PM7_COSMO_Area_square_ang	412.82
PM7_COSMO_Volue_cubic_ang	477.49
PM7_Electron_Affinity_ev	1.244
PM7_Ionization_Energy_ev	8.72
PM7_Energy_Gap_ev	7.476
PM7_Global_Hardness_ev	3.738
PM7_Global_Softness_ev	0.2675227394328518
PM7_Chemical_Potential_ev	-4.982
PM7_Electronigativity_ev	4.982
PM7_Back_Donation_Energy_ev	-0.9345
PM7_Electrophilicity_ev	3.320000535045479
OPENEYE_Name	2-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]phenyl]-6-methoxy-3~{H}-quinazolin-4-one
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)c4nc5ccc(cc5c(=O)[nH]4)OC)F
Canonical_SMILES	COc1ccc2c(c1)c(=O)[nH]c(n2)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C24H17FN4O3/c1-32-14-7-9-20-18(12-14)23(30)27-22(26-20)17-10-13(6-8-19(17)25)11-21-15-4-2-3-5-16(15)24(31)29-28-21/h2-10,12H,11H2,1H3,(H,29,31)(H,26,27,30)/f/h27,29H
InChI_3D	1S/C24H17FN4O3/c1-32-14-7-9-20-18(12-14)23(30)27-22(26-20)17-10-13(6-8-19(17)25)11-21-15-4-2-3-5-16(15)24(31)29-28-21/h2-10,12H,11H2,1H3,(H,29,31)(H,26,27,30)
AuxInfo	1/1/N:23,1,2,3,4,5,7,8,6,9,24,10,15,17,11,12,13,14,18,16,19,20,22,21,32,25,27,26,28,30,29,31/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d6;d5;;;d3;d4s11;s9;s10;s5d9;s6d14;s7d10;s8d13;s11;s13;s12;s14;;s15s19;s16d20;d19;s20s22;s21s26;d21;d22;s17s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s27;s28;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;-.0035,-7.0058,0;-.8787,-7.501,0;3.4709,-4.0017,0;1.736,-2.9963,0;-1.7425,-5.9954,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;-.8755,-5.4939,0;2.6036,-2.4989,0;-.0067,-6.0002,0;-1.7482,-6.9958,0;2.6033,-4.5093,0;2.6038,-.4989,0;.8683,-4.4988,0;2.6012,1.5124,0;-.8714,-4.4938,0;-3.4802,-6.9885,0;2.6037,-1.4989,0;.8662,-5.5065,0;3.4748,.0022,0;-.0005,-3.9925,0;3.4735,1.0079,0;2.5985,2.5124,0;-1.7361,-3.9915,0;-2.6163,-7.4922,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;.4288,-7.257,0;-.8815,-8.001,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-2.1749,-5.7443,0;-3.732,-7.4205,0;-3.2284,-6.5566,0;-3.9122,-6.7367,0;2.1037,-1.4988,0;3.1037,-1.499,0;.0008,-3.4925,0;3.9064,1.258,0;
Duplicates	CHEMBL5190783
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190783.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190783.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190783.sdf