CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186435 (2528286)

Formula C₂₄H₁₇FN₄O₂

MW 412.42

InChIKey VIGWKWNKNBXAIE-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 52

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 4.18

logP 3.8649

PSA 91.5

MR 118.098

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.97293

PM7_Total_Energy_ev -4977.52111

PM7_Electronic_Energy_ev -41035.22856

PM7_Dipole_Debye 5.37371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev -1.284

PM7_COSMO_Area_square_ang 391.32

PM7_COSMO_Volue_cubic_ang 473.64

PM7_Electron_Affinity_ev 1.284

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 7.714

PM7_Global_Hardness_ev 3.857

PM7_Global_Softness_ev 0.25926886180969666

PM7_Chemical_Potential_ev -5.141

PM7_Electronigativity_ev 5.141

PM7_Back_Donation_Energy_ev -0.96425

PM7_Electrophilicity_ev 3.426222582317864

OPENEYE_Name 2-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]phenyl]-8-methyl-3~{H}-quinazolin-4-one

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)c4nc5c(cccc5C)c(=O)[nH]4)F

Canonical_SMILES Fc1ccc(cc1c1[nH]c(=O)c2c(n1)c(C)ccc2)Cc1n[nH]c(=O)c2c1cccc2

InChI 1/C24H17FN4O2/c1-13-5-4-8-17-21(13)26-22(27-23(17)30)18-11-14(9-10-19(18)25)12-20-15-6-2-3-7-16(15)24(31)29-28-20/h2-11H,12H2,1H3,(H,29,31)(H,26,27,30)/f/h27,29H

InChI_3D 1S/C24H17FN4O2/c1-13-5-4-8-17-21(13)26-22(27-23(17)30)18-11-14(9-10-19(18)25)12-20-15-6-2-3-7-16(15)24(31)29-28-20/h2-11H,12H2,1H3,(H,29,31)(H,26,27,30)

AuxInfo 1/1/N:23,1,2,3,7,4,5,6,8,9,10,24,16,15,11,12,13,14,18,19,17,20,22,21,31,25,27,26,28,30,29/F:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;d4;d5s11;s6;s10;s8d10;d7;d13s16;s9d14;s11;s14;s12;s13;s16;s15s19;s17d20;d19;s20s22;s21s26;d21;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s27;s28;/rC:;0,1.0057,0;7.815,-5.4962,0;.8679,-.4978,0;.8679,1.5135,0;6.9486,-5.9966,0;7.8118,-4.4906,0;1.736,-2.9963,0;1.7359,-4.0015,0;3.471,-2.9965,0;1.7371,0,0;1.7358,1.0057,0;6.0779,-5.5017,0;3.4709,-4.0017,0;2.6036,-2.4989,0;6.9423,-3.9855,0;6.076,-4.4961,0;2.6033,-4.5093,0;2.6038,-.4989,0;4.3383,-4.4992,0;2.6012,1.5124,0;5.2128,-6.0033,0;6.9392,-2.9855,0;2.6037,-1.4989,0;5.209,-3.9921,0;3.4748,.0022,0;4.3402,-5.5048,0;3.4735,1.0079,0;2.5985,2.5124,0;5.216,-7.0033,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;8.2484,-5.7455,0;.8677,-.9978,0;.8679,2.0135,0;6.9504,-6.4966,0;8.2448,-4.2405,0;1.3034,-2.7456,0;1.3021,-4.2502,0;3.9037,-2.7459,0;7.4392,-2.9839,0;6.4392,-2.987,0;6.9376,-2.4855,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.908,-5.7562,0;3.9064,1.258,0;

Duplicates CHEMBL5186435

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186435.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186435.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186435.sdf

Formula	C₂₄H₁₇FN₄O₂
MW	412.42
InChIKey	VIGWKWNKNBXAIE-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	52
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	4.18
logP	3.8649
PSA	91.5
MR	118.098
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.97293
PM7_Total_Energy_ev	-4977.52111
PM7_Electronic_Energy_ev	-41035.22856
PM7_Dipole_Debye	5.37371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	-1.284
PM7_COSMO_Area_square_ang	391.32
PM7_COSMO_Volue_cubic_ang	473.64
PM7_Electron_Affinity_ev	1.284
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	7.714
PM7_Global_Hardness_ev	3.857
PM7_Global_Softness_ev	0.25926886180969666
PM7_Chemical_Potential_ev	-5.141
PM7_Electronigativity_ev	5.141
PM7_Back_Donation_Energy_ev	-0.96425
PM7_Electrophilicity_ev	3.426222582317864
OPENEYE_Name	2-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]phenyl]-8-methyl-3~{H}-quinazolin-4-one
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)c4nc5c(cccc5C)c(=O)[nH]4)F
Canonical_SMILES	Fc1ccc(cc1c1[nH]c(=O)c2c(n1)c(C)ccc2)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C24H17FN4O2/c1-13-5-4-8-17-21(13)26-22(27-23(17)30)18-11-14(9-10-19(18)25)12-20-15-6-2-3-7-16(15)24(31)29-28-20/h2-11H,12H2,1H3,(H,29,31)(H,26,27,30)/f/h27,29H
InChI_3D	1S/C24H17FN4O2/c1-13-5-4-8-17-21(13)26-22(27-23(17)30)18-11-14(9-10-19(18)25)12-20-15-6-2-3-7-16(15)24(31)29-28-20/h2-11H,12H2,1H3,(H,29,31)(H,26,27,30)
AuxInfo	1/1/N:23,1,2,3,7,4,5,6,8,9,10,24,16,15,11,12,13,14,18,19,17,20,22,21,31,25,27,26,28,30,29/F:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;d4;d5s11;s6;s10;s8d10;d7;d13s16;s9d14;s11;s14;s12;s13;s16;s15s19;s17d20;d19;s20s22;s21s26;d21;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s27;s28;/rC:;0,1.0057,0;7.815,-5.4962,0;.8679,-.4978,0;.8679,1.5135,0;6.9486,-5.9966,0;7.8118,-4.4906,0;1.736,-2.9963,0;1.7359,-4.0015,0;3.471,-2.9965,0;1.7371,0,0;1.7358,1.0057,0;6.0779,-5.5017,0;3.4709,-4.0017,0;2.6036,-2.4989,0;6.9423,-3.9855,0;6.076,-4.4961,0;2.6033,-4.5093,0;2.6038,-.4989,0;4.3383,-4.4992,0;2.6012,1.5124,0;5.2128,-6.0033,0;6.9392,-2.9855,0;2.6037,-1.4989,0;5.209,-3.9921,0;3.4748,.0022,0;4.3402,-5.5048,0;3.4735,1.0079,0;2.5985,2.5124,0;5.216,-7.0033,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;8.2484,-5.7455,0;.8677,-.9978,0;.8679,2.0135,0;6.9504,-6.4966,0;8.2448,-4.2405,0;1.3034,-2.7456,0;1.3021,-4.2502,0;3.9037,-2.7459,0;7.4392,-2.9839,0;6.4392,-2.987,0;6.9376,-2.4855,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.908,-5.7562,0;3.9064,1.258,0;
Duplicates	CHEMBL5186435
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186435.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186435.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186435.sdf