CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197993 (2540896)

Formula C₂₃H₁₅FN₄O₂

MW 398.4

InChIKey JGPIHAVKVNUQQD-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 30

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 3.54

logP 3.5565

PSA 91.5

MR 113.132

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.06345

PM7_Total_Energy_ev -4827.82541

PM7_Electronic_Energy_ev -36532.98436

PM7_Dipole_Debye 3.74368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.39

PM7_LUMO_Energy_ev -1.265

PM7_COSMO_Area_square_ang 389

PM7_COSMO_Volue_cubic_ang 441.36

PM7_Electron_Affinity_ev 1.265

PM7_Ionization_Energy_ev 9.39

PM7_Energy_Gap_ev 8.125

PM7_Global_Hardness_ev 4.0625

PM7_Global_Softness_ev 0.24615384615384617

PM7_Chemical_Potential_ev -5.3275

PM7_Electronigativity_ev 5.3275

PM7_Back_Donation_Energy_ev -1.015625

PM7_Electrophilicity_ev 3.493200769230769

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

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(cc3)c4nc5ccc(cc5c(=O)[nH]4)F

Canonical_SMILES Fc1ccc2c(c1)c(=O)[nH]c(n2)c1ccc(cc1)Cc1n[nH]c(=O)c2c1cccc2

InChI 1/C23H15FN4O2/c24-15-9-10-19-18(12-15)22(29)26-21(25-19)14-7-5-13(6-8-14)11-20-16-3-1-2-4-17(16)23(30)28-27-20/h1-10,12H,11H2,(H,28,30)(H,25,26,29)/f/h26,28H

InChI_3D 1S/C23H15FN4O2/c24-15-9-10-19-18(12-15)22(29)26-21(25-19)14-7-5-13(6-8-14)11-20-16-3-1-2-4-17(16)23(30)28-27-20/h1-10,12H,11H2,(H,28,30)(H,25,26,29)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,10,9,23,11,16,12,18,13,14,15,17,19,20,22,21,30,24,26,25,27,29,28/E:(5,6)(7,8)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d9;;s5d6;d3;d4s13;s11;s7d8;s9d15;s10d11;s13;s12;s14;s15;s16s19;s17d20;d19;s20s22;s21s25;d21;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s26;s27;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7359,-4.0117,0;3.4709,-4.0119,0;1.736,-3.0065,0;3.471,-3.0067,0;.8617,-7.5123,0;.8672,-8.5178,0;2.603,-8.5186,0;2.6033,-4.5093,0;1.7371,0,0;1.7358,1.0057,0;2.607,-7.517,0;2.6036,-2.4989,0;1.7357,-7.015,0;1.7378,-9.021,0;2.6038,-.4989,0;2.6032,-5.5093,0;2.6012,1.5124,0;3.4726,-7.0163,0;2.6037,-1.4989,0;1.73,-6.0122,0;3.4748,.0022,0;3.4745,-6.0114,0;3.4735,1.0079,0;2.5985,2.5124,0;4.3384,-7.5167,0;1.7388,-10.021,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.3032,-4.2623,0;3.9035,-4.2626,0;1.3023,-2.7577,0;3.9048,-2.758,0;.4288,-7.2621,0;.4348,-8.7689,0;3.0358,-8.7689,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9077,-5.7616,0;3.9064,1.258,0;

Duplicates CHEMBL5197993

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197993.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197993.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197993.sdf

Formula	C₂₃H₁₅FN₄O₂
MW	398.4
InChIKey	JGPIHAVKVNUQQD-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	30
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	3.54
logP	3.5565
PSA	91.5
MR	113.132
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.06345
PM7_Total_Energy_ev	-4827.82541
PM7_Electronic_Energy_ev	-36532.98436
PM7_Dipole_Debye	3.74368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.39
PM7_LUMO_Energy_ev	-1.265
PM7_COSMO_Area_square_ang	389
PM7_COSMO_Volue_cubic_ang	441.36
PM7_Electron_Affinity_ev	1.265
PM7_Ionization_Energy_ev	9.39
PM7_Energy_Gap_ev	8.125
PM7_Global_Hardness_ev	4.0625
PM7_Global_Softness_ev	0.24615384615384617
PM7_Chemical_Potential_ev	-5.3275
PM7_Electronigativity_ev	5.3275
PM7_Back_Donation_Energy_ev	-1.015625
PM7_Electrophilicity_ev	3.493200769230769
OPENEYE_Name	6-fluoro-2-[4-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]phenyl]-3~{H}-quinazolin-4-one
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(cc3)c4nc5ccc(cc5c(=O)[nH]4)F
Canonical_SMILES	Fc1ccc2c(c1)c(=O)[nH]c(n2)c1ccc(cc1)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C23H15FN4O2/c24-15-9-10-19-18(12-15)22(29)26-21(25-19)14-7-5-13(6-8-14)11-20-16-3-1-2-4-17(16)23(30)28-27-20/h1-10,12H,11H2,(H,28,30)(H,25,26,29)/f/h26,28H
InChI_3D	1S/C23H15FN4O2/c24-15-9-10-19-18(12-15)22(29)26-21(25-19)14-7-5-13(6-8-14)11-20-16-3-1-2-4-17(16)23(30)28-27-20/h1-10,12H,11H2,(H,28,30)(H,25,26,29)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,10,9,23,11,16,12,18,13,14,15,17,19,20,22,21,30,24,26,25,27,29,28/E:(5,6)(7,8)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d9;;s5d6;d3;d4s13;s11;s7d8;s9d15;s10d11;s13;s12;s14;s15;s16s19;s17d20;d19;s20s22;s21s25;d21;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s26;s27;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7359,-4.0117,0;3.4709,-4.0119,0;1.736,-3.0065,0;3.471,-3.0067,0;.8617,-7.5123,0;.8672,-8.5178,0;2.603,-8.5186,0;2.6033,-4.5093,0;1.7371,0,0;1.7358,1.0057,0;2.607,-7.517,0;2.6036,-2.4989,0;1.7357,-7.015,0;1.7378,-9.021,0;2.6038,-.4989,0;2.6032,-5.5093,0;2.6012,1.5124,0;3.4726,-7.0163,0;2.6037,-1.4989,0;1.73,-6.0122,0;3.4748,.0022,0;3.4745,-6.0114,0;3.4735,1.0079,0;2.5985,2.5124,0;4.3384,-7.5167,0;1.7388,-10.021,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.3032,-4.2623,0;3.9035,-4.2626,0;1.3023,-2.7577,0;3.9048,-2.758,0;.4288,-7.2621,0;.4348,-8.7689,0;3.0358,-8.7689,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9077,-5.7616,0;3.9064,1.258,0;
Duplicates	CHEMBL5197993
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197993.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197993.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197993.sdf