CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190768 (2533028)

Formula C₂₅H₂₀N₄O₄

MW 440.46

InChIKey GXDXCRJFCZPWEV-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 -35.02465

PM7_Total_Energy_ev -5265.37492

PM7_Electronic_Energy_ev -43910.31602

PM7_Dipole_Debye 3.5778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.797

PM7_LUMO_Energy_ev -1.045

PM7_COSMO_Area_square_ang 437.92

PM7_COSMO_Volue_cubic_ang 499.25

PM7_Electron_Affinity_ev 1.045

PM7_Ionization_Energy_ev 8.797

PM7_Energy_Gap_ev 7.752

PM7_Global_Hardness_ev 3.876

PM7_Global_Softness_ev 0.2579979360165119

PM7_Chemical_Potential_ev -4.921

PM7_Electronigativity_ev 4.921

PM7_Back_Donation_Energy_ev -0.969

PM7_Electrophilicity_ev 3.1238700980392156

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

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(cc3OC)c4nc5ccc(cc5c(=O)[nH]4)OC

Canonical_SMILES COc1cc(ccc1Cc1n[nH]c(=O)c2c1cccc2)c1nc2ccc(cc2c(=O)[nH]1)OC

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

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

AuxInfo 1/1/N:23,24,1,2,3,4,6,5,8,7,25,9,10,15,11,17,12,13,14,16,19,18,20,22,21,26,28,27,29,31,30,32,33/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;s5d9;d3;d4s12;s10;s6;s7d14;s8d10;s9d15;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;.8679,-.4978,0;.8679,1.5135,0;1.7313,-3.9989,0;1.7315,-2.9988,0;4.3221,-7.515,0;4.3119,-8.5206,0;3.4664,-4.0041,0;2.5761,-8.5133,0;2.5944,-4.504,0;1.7371,0,0;1.7358,1.0057,0;2.5767,-7.5117,0;2.6036,-2.4989,0;3.4504,-7.0137,0;3.439,-9.0197,0;3.4755,-2.999,0;2.6038,-.4989,0;2.5899,-5.504,0;2.6012,1.5124,0;1.7135,-7.0069,0;2.5644,-10.5148,0;5.2075,-3.0043,0;2.6037,-1.4989,0;3.4607,-6.0109,0;3.4748,.0022,0;1.7162,-6.002,0;3.4735,1.0079,0;2.5985,2.5124,0;.8454,-7.5034,0;3.4333,-10.0197,0;4.343,-2.5017,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.2976,-4.2475,0;1.2989,-2.7481,0;4.7561,-7.2669,0;4.7432,-8.7737,0;3.8979,-4.2567,0;2.1421,-8.7616,0;2.3169,-10.0804,0;2.13,-10.7623,0;2.812,-10.9492,0;4.9562,-3.4366,0;5.4588,-2.5721,0;5.6398,-3.2556,0;2.1037,-1.4988,0;3.1037,-1.499,0;1.2843,-5.7502,0;3.9064,1.258,0;

Duplicates CHEMBL5190768

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190768.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190768.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190768.sdf

Formula	C₂₅H₂₀N₄O₄
MW	440.46
InChIKey	GXDXCRJFCZPWEV-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	-35.02465
PM7_Total_Energy_ev	-5265.37492
PM7_Electronic_Energy_ev	-43910.31602
PM7_Dipole_Debye	3.5778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.797
PM7_LUMO_Energy_ev	-1.045
PM7_COSMO_Area_square_ang	437.92
PM7_COSMO_Volue_cubic_ang	499.25
PM7_Electron_Affinity_ev	1.045
PM7_Ionization_Energy_ev	8.797
PM7_Energy_Gap_ev	7.752
PM7_Global_Hardness_ev	3.876
PM7_Global_Softness_ev	0.2579979360165119
PM7_Chemical_Potential_ev	-4.921
PM7_Electronigativity_ev	4.921
PM7_Back_Donation_Energy_ev	-0.969
PM7_Electrophilicity_ev	3.1238700980392156
OPENEYE_Name	6-methoxy-2-[3-methoxy-4-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]phenyl]-3~{H}-quinazolin-4-one
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(cc3OC)c4nc5ccc(cc5c(=O)[nH]4)OC
Canonical_SMILES	COc1cc(ccc1Cc1n[nH]c(=O)c2c1cccc2)c1nc2ccc(cc2c(=O)[nH]1)OC
InChI	1/C25H20N4O4/c1-32-16-9-10-20-19(13-16)24(30)27-23(26-20)15-8-7-14(22(12-15)33-2)11-21-17-5-3-4-6-18(17)25(31)29-28-21/h3-10,12-13H,11H2,1-2H3,(H,29,31)(H,26,27,30)/f/h27,29H
InChI_3D	1S/C25H20N4O4/c1-32-16-9-10-20-19(13-16)24(30)27-23(26-20)15-8-7-14(22(12-15)33-2)11-21-17-5-3-4-6-18(17)25(31)29-28-21/h3-10,12-13H,11H2,1-2H3,(H,29,31)(H,26,27,30)
AuxInfo	1/1/N:23,24,1,2,3,4,6,5,8,7,25,9,10,15,11,17,12,13,14,16,19,18,20,22,21,26,28,27,29,31,30,32,33/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;s5d9;d3;d4s12;s10;s6;s7d14;s8d10;s9d15;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;.8679,-.4978,0;.8679,1.5135,0;1.7313,-3.9989,0;1.7315,-2.9988,0;4.3221,-7.515,0;4.3119,-8.5206,0;3.4664,-4.0041,0;2.5761,-8.5133,0;2.5944,-4.504,0;1.7371,0,0;1.7358,1.0057,0;2.5767,-7.5117,0;2.6036,-2.4989,0;3.4504,-7.0137,0;3.439,-9.0197,0;3.4755,-2.999,0;2.6038,-.4989,0;2.5899,-5.504,0;2.6012,1.5124,0;1.7135,-7.0069,0;2.5644,-10.5148,0;5.2075,-3.0043,0;2.6037,-1.4989,0;3.4607,-6.0109,0;3.4748,.0022,0;1.7162,-6.002,0;3.4735,1.0079,0;2.5985,2.5124,0;.8454,-7.5034,0;3.4333,-10.0197,0;4.343,-2.5017,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.2976,-4.2475,0;1.2989,-2.7481,0;4.7561,-7.2669,0;4.7432,-8.7737,0;3.8979,-4.2567,0;2.1421,-8.7616,0;2.3169,-10.0804,0;2.13,-10.7623,0;2.812,-10.9492,0;4.9562,-3.4366,0;5.4588,-2.5721,0;5.6398,-3.2556,0;2.1037,-1.4988,0;3.1037,-1.499,0;1.2843,-5.7502,0;3.9064,1.258,0;
Duplicates	CHEMBL5190768
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190768.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190768.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190768.sdf