CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198586 (2541514)

Formula C₂₄H₁₇FN₄O₂

MW 412.42

InChIKey XRRXHOBDTQNXBM-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 3.84

logP 3.8649

PSA 91.5

MR 118.098

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.99282

PM7_Total_Energy_ev -4977.86538

PM7_Electronic_Energy_ev -38913.5104

PM7_Dipole_Debye 4.59629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev -1.223

PM7_COSMO_Area_square_ang 407.41

PM7_COSMO_Volue_cubic_ang 466

PM7_Electron_Affinity_ev 1.223

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -5.1975

PM7_Electronigativity_ev 5.1975

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 3.398415681217763

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

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(cc3F)c4nc5cccc(c5c(=O)[nH]4)C

Canonical_SMILES Fc1cc(ccc1Cc1n[nH]c(=O)c2c1cccc2)c1nc2cccc(c2c(=O)[nH]1)C

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

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

AuxInfo 1/1/N:23,1,2,3,7,4,5,9,8,6,10,24,15,16,11,12,13,18,17,19,14,20,21,22,31,25,27,26,28,29,30/F:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;d6;s3;;s6d10;d4;d5s12;;s7d14;s8;d9s14;s10d16;s12;s11;s13;s14;s15;s16s19;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;.8938,-8.5202,0;.8679,-.4978,0;.8679,1.5135,0;3.4754,-3.9991,0;1.7666,-9.0195,0;3.4755,-2.999,0;.8839,-7.5146,0;1.7403,-4.0039,0;2.6123,-4.504,0;1.7371,0,0;1.7358,1.0057,0;2.6292,-7.5117,0;2.6296,-8.5133,0;2.6036,-2.4989,0;1.7557,-7.0135,0;1.7315,-2.9988,0;2.6038,-.4989,0;2.6166,-5.504,0;2.6012,1.5124,0;3.4926,-7.0071,0;3.4974,-9.0102,0;2.6037,-1.4989,0;1.7456,-6.0107,0;3.4748,.0022,0;3.4901,-6.0022,0;3.4735,1.0079,0;2.5985,2.5124,0;4.3606,-7.5038,0;.8641,-2.5013,0;-.4327,-.2506,0;-.4337,1.2544,0;.4625,-8.7732,0;.8677,-.9978,0;.8679,2.0135,0;3.9092,-4.2478,0;1.7693,-9.5195,0;3.9082,-2.7484,0;.4499,-7.2664,0;1.3088,-4.2564,0;3.249,-9.4441,0;3.7459,-8.5762,0;3.9314,-9.2586,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9221,-5.7506,0;3.9064,1.258,0;

Duplicates CHEMBL5198586

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198586.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198586.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198586.sdf

Formula	C₂₄H₁₇FN₄O₂
MW	412.42
InChIKey	XRRXHOBDTQNXBM-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	3.84
logP	3.8649
PSA	91.5
MR	118.098
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.99282
PM7_Total_Energy_ev	-4977.86538
PM7_Electronic_Energy_ev	-38913.5104
PM7_Dipole_Debye	4.59629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	-1.223
PM7_COSMO_Area_square_ang	407.41
PM7_COSMO_Volue_cubic_ang	466
PM7_Electron_Affinity_ev	1.223
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-5.1975
PM7_Electronigativity_ev	5.1975
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	3.398415681217763
OPENEYE_Name	2-[3-fluoro-4-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]phenyl]-5-methyl-3~{H}-quinazolin-4-one
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(cc3F)c4nc5cccc(c5c(=O)[nH]4)C
Canonical_SMILES	Fc1cc(ccc1Cc1n[nH]c(=O)c2c1cccc2)c1nc2cccc(c2c(=O)[nH]1)C
InChI	1/C24H17FN4O2/c1-13-5-4-8-19-21(13)24(31)27-22(26-19)15-10-9-14(18(25)11-15)12-20-16-6-2-3-7-17(16)23(30)29-28-20/h2-11H,12H2,1H3,(H,29,30)(H,26,27,31)/f/h27,29H
InChI_3D	1S/C24H17FN4O2/c1-13-5-4-8-19-21(13)24(31)27-22(26-19)15-10-9-14(18(25)11-15)12-20-16-6-2-3-7-17(16)23(30)29-28-20/h2-11H,12H2,1H3,(H,29,30)(H,26,27,31)
AuxInfo	1/1/N:23,1,2,3,7,4,5,9,8,6,10,24,15,16,11,12,13,18,17,19,14,20,21,22,31,25,27,26,28,29,30/F:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;d6;s3;;s6d10;d4;d5s12;;s7d14;s8;d9s14;s10d16;s12;s11;s13;s14;s15;s16s19;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;.8938,-8.5202,0;.8679,-.4978,0;.8679,1.5135,0;3.4754,-3.9991,0;1.7666,-9.0195,0;3.4755,-2.999,0;.8839,-7.5146,0;1.7403,-4.0039,0;2.6123,-4.504,0;1.7371,0,0;1.7358,1.0057,0;2.6292,-7.5117,0;2.6296,-8.5133,0;2.6036,-2.4989,0;1.7557,-7.0135,0;1.7315,-2.9988,0;2.6038,-.4989,0;2.6166,-5.504,0;2.6012,1.5124,0;3.4926,-7.0071,0;3.4974,-9.0102,0;2.6037,-1.4989,0;1.7456,-6.0107,0;3.4748,.0022,0;3.4901,-6.0022,0;3.4735,1.0079,0;2.5985,2.5124,0;4.3606,-7.5038,0;.8641,-2.5013,0;-.4327,-.2506,0;-.4337,1.2544,0;.4625,-8.7732,0;.8677,-.9978,0;.8679,2.0135,0;3.9092,-4.2478,0;1.7693,-9.5195,0;3.9082,-2.7484,0;.4499,-7.2664,0;1.3088,-4.2564,0;3.249,-9.4441,0;3.7459,-8.5762,0;3.9314,-9.2586,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9221,-5.7506,0;3.9064,1.258,0;
Duplicates	CHEMBL5198586
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198586.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198586.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198586.sdf