CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197463 (2540336)

Formula C₂₅H₂₀N₄O₄

MW 440.46

InChIKey VNFNYBBLPFNLBF-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 3.4346

PSA 109.96

MR 126.158

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.70873

PM7_Total_Energy_ev -5265.31157

PM7_Electronic_Energy_ev -44514.8395

PM7_Dipole_Debye 4.52852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.173

PM7_LUMO_Energy_ev -1.06

PM7_COSMO_Area_square_ang 436.87

PM7_COSMO_Volue_cubic_ang 503.72

PM7_Electron_Affinity_ev 1.06

PM7_Ionization_Energy_ev 9.173

PM7_Energy_Gap_ev 8.113

PM7_Global_Hardness_ev 4.0565

PM7_Global_Softness_ev 0.24651793417971157

PM7_Chemical_Potential_ev -5.1165

PM7_Electronigativity_ev 5.1165

PM7_Back_Donation_Energy_ev -1.014125

PM7_Electrophilicity_ev 3.226743775422162

OPENEYE_Name 5,7-dimethoxy-2-[3-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]phenyl]-3~{H}-quinazolin-4-one

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3cccc(c3)c4nc5cc(cc(c5c(=O)[nH]4)OC)OC

Canonical_SMILES COc1cc(OC)c2c(c1)nc([nH]c2=O)c1cccc(c1)Cc1n[nH]c(=O)c2c1cccc2

InChI 1/C25H20N4O4/c1-32-16-12-20-22(21(13-16)33-2)25(31)27-23(26-20)15-7-5-6-14(10-15)11-19-17-8-3-4-9-18(17)24(30)29-28-19/h3-10,12-13H,11H2,1-2H3,(H,29,30)(H,26,27,31)/f/h27,29H

InChI_3D 1S/C25H20N4O4/c1-32-16-12-20-22(21(13-16)33-2)25(31)27-23(26-20)15-7-5-6-14(10-15)11-19-17-8-3-4-9-18(17)24(30)29-28-19/h3-10,12-13H,11H2,1-2H3,(H,29,30)(H,26,27,31)

AuxInfo 1/1/N:23,24,1,2,3,7,6,4,5,8,25,9,10,15,11,17,12,13,19,16,18,14,20,21,22,26,28,27,29,30,31,32,33/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;;s6d8;d4;d5s12;;d7s8;d9s14;s9d10;s10d14;s12;s11;s13;s14;;;s15s19;s16d20;d19;s20s22;s21s27;d21;d22;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s28;s29;/rC:;0,1.0057,0;1.7359,-4.0117,0;.8679,-.4978,0;.8679,1.5135,0;2.6033,-4.5093,0;1.736,-3.0065,0;3.471,-3.0067,0;6.9424,-4.0109,0;7.8084,-5.5255,0;3.4709,-4.0119,0;1.7371,0,0;1.7358,1.0057,0;6.0713,-5.5233,0;2.6036,-2.4989,0;6.0738,-4.5177,0;7.8096,-4.5199,0;6.9398,-6.0221,0;2.6038,-.4989,0;4.3361,-4.5133,0;2.6012,1.5124,0;5.2039,-6.0212,0;9.5417,-4.5272,0;7.8045,-7.5229,0;2.6037,-1.4989,0;5.2091,-4.01,0;3.4748,.0022,0;4.3336,-5.5189,0;3.4735,1.0079,0;2.5985,2.5124,0;5.2027,-7.0212,0;8.6777,-4.0236,0;6.9389,-7.0221,0;-.4327,-.2506,0;-.4337,1.2544,0;1.3032,-4.2623,0;.8677,-.9978,0;.8679,2.0135,0;2.6033,-5.0093,0;1.3023,-2.7577,0;3.9048,-2.758,0;6.943,-3.5109,0;8.2407,-5.7767,0;9.2898,-4.9592,0;9.7935,-4.0952,0;9.9736,-4.779,0;8.0549,-7.0902,0;7.554,-7.9557,0;8.2372,-7.7733,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9003,-5.7683,0;3.9064,1.258,0;

Duplicates CHEMBL5197463

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197463.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197463.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197463.sdf

Formula	C₂₅H₂₀N₄O₄
MW	440.46
InChIKey	VNFNYBBLPFNLBF-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	3.4346
PSA	109.96
MR	126.158
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.70873
PM7_Total_Energy_ev	-5265.31157
PM7_Electronic_Energy_ev	-44514.8395
PM7_Dipole_Debye	4.52852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.173
PM7_LUMO_Energy_ev	-1.06
PM7_COSMO_Area_square_ang	436.87
PM7_COSMO_Volue_cubic_ang	503.72
PM7_Electron_Affinity_ev	1.06
PM7_Ionization_Energy_ev	9.173
PM7_Energy_Gap_ev	8.113
PM7_Global_Hardness_ev	4.0565
PM7_Global_Softness_ev	0.24651793417971157
PM7_Chemical_Potential_ev	-5.1165
PM7_Electronigativity_ev	5.1165
PM7_Back_Donation_Energy_ev	-1.014125
PM7_Electrophilicity_ev	3.226743775422162
OPENEYE_Name	5,7-dimethoxy-2-[3-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]phenyl]-3~{H}-quinazolin-4-one
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3cccc(c3)c4nc5cc(cc(c5c(=O)[nH]4)OC)OC
Canonical_SMILES	COc1cc(OC)c2c(c1)nc([nH]c2=O)c1cccc(c1)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C25H20N4O4/c1-32-16-12-20-22(21(13-16)33-2)25(31)27-23(26-20)15-7-5-6-14(10-15)11-19-17-8-3-4-9-18(17)24(30)29-28-19/h3-10,12-13H,11H2,1-2H3,(H,29,30)(H,26,27,31)/f/h27,29H
InChI_3D	1S/C25H20N4O4/c1-32-16-12-20-22(21(13-16)33-2)25(31)27-23(26-20)15-7-5-6-14(10-15)11-19-17-8-3-4-9-18(17)24(30)29-28-19/h3-10,12-13H,11H2,1-2H3,(H,29,30)(H,26,27,31)
AuxInfo	1/1/N:23,24,1,2,3,7,6,4,5,8,25,9,10,15,11,17,12,13,19,16,18,14,20,21,22,26,28,27,29,30,31,32,33/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;;s6d8;d4;d5s12;;d7s8;d9s14;s9d10;s10d14;s12;s11;s13;s14;;;s15s19;s16d20;d19;s20s22;s21s27;d21;d22;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s28;s29;/rC:;0,1.0057,0;1.7359,-4.0117,0;.8679,-.4978,0;.8679,1.5135,0;2.6033,-4.5093,0;1.736,-3.0065,0;3.471,-3.0067,0;6.9424,-4.0109,0;7.8084,-5.5255,0;3.4709,-4.0119,0;1.7371,0,0;1.7358,1.0057,0;6.0713,-5.5233,0;2.6036,-2.4989,0;6.0738,-4.5177,0;7.8096,-4.5199,0;6.9398,-6.0221,0;2.6038,-.4989,0;4.3361,-4.5133,0;2.6012,1.5124,0;5.2039,-6.0212,0;9.5417,-4.5272,0;7.8045,-7.5229,0;2.6037,-1.4989,0;5.2091,-4.01,0;3.4748,.0022,0;4.3336,-5.5189,0;3.4735,1.0079,0;2.5985,2.5124,0;5.2027,-7.0212,0;8.6777,-4.0236,0;6.9389,-7.0221,0;-.4327,-.2506,0;-.4337,1.2544,0;1.3032,-4.2623,0;.8677,-.9978,0;.8679,2.0135,0;2.6033,-5.0093,0;1.3023,-2.7577,0;3.9048,-2.758,0;6.943,-3.5109,0;8.2407,-5.7767,0;9.2898,-4.9592,0;9.7935,-4.0952,0;9.9736,-4.779,0;8.0549,-7.0902,0;7.554,-7.9557,0;8.2372,-7.7733,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9003,-5.7683,0;3.9064,1.258,0;
Duplicates	CHEMBL5197463
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197463.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197463.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197463.sdf