CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196726 (2539546)

Formula C₂₄H₁₈N₄O₃

MW 410.43

InChIKey XOIFIZDFYLKZOD-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 3.426

PSA 100.73

MR 119.666

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.83477

PM7_Total_Energy_ev -4820.49378

PM7_Electronic_Energy_ev -39570.37768

PM7_Dipole_Debye 4.37555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.207

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 405.76

PM7_COSMO_Volue_cubic_ang 467.84

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 9.207

PM7_Energy_Gap_ev 8.091

PM7_Global_Hardness_ev 4.0455

PM7_Global_Softness_ev 0.24718823384006922

PM7_Chemical_Potential_ev -5.1615

PM7_Electronigativity_ev 5.1615

PM7_Back_Donation_Energy_ev -1.011375

PM7_Electrophilicity_ev 3.292681034482759

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

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(cc3OC)c4nc5ccccc5c(=O)[nH]4

Canonical_SMILES COc1cc(ccc1Cc1n[nH]c(=O)c2c1cccc2)c1nc2ccccc2c(=O)[nH]1

InChI 1/C24H18N4O3/c1-31-21-13-15(22-25-19-9-5-4-8-18(19)23(29)26-22)11-10-14(21)12-20-16-6-2-3-7-17(16)24(30)28-27-20/h2-11,13H,12H2,1H3,(H,28,30)(H,25,26,29)/f/h26,28H

InChI_3D 1S/C24H18N4O3/c1-31-21-13-15(22-25-19-9-5-4-8-18(19)23(29)26-22)11-10-14(21)12-20-16-6-2-3-7-17(16)24(30)28-27-20/h2-11,13H,12H2,1H3,(H,28,30)(H,25,26,29)

AuxInfo 1/1/N:23,1,2,3,4,5,6,7,10,9,8,24,11,16,12,13,14,15,17,19,18,20,22,21,25,27,26,28,30,29,31/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;;s8d11;d5;d6s13;d7;s9;d10s15;s11d16;s13;s12;s14;s15;;s16s19;s17d20;d19;s20s22;s21s26;d21;d22;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s27;s28;/rC:;0,1.0057,0;1.709,-9.0119,0;.8406,-8.5049,0;.8679,-.4978,0;.8679,1.5135,0;2.5764,-8.5133,0;1.7313,-3.9989,0;1.7315,-2.9988,0;.8395,-7.4993,0;3.4664,-4.0041,0;2.5944,-4.504,0;1.7371,0,0;1.7358,1.0057,0;2.5848,-7.5117,0;2.6036,-2.4989,0;1.7157,-7.0059,0;3.4755,-2.999,0;2.6038,-.4989,0;2.5899,-5.504,0;2.6012,1.5124,0;3.4526,-7.0148,0;5.2075,-3.0043,0;2.6037,-1.4989,0;1.7145,-6.003,0;3.4748,.0022,0;3.459,-6.0099,0;3.4735,1.0079,0;2.5985,2.5124,0;4.3162,-7.519,0;4.343,-2.5017,0;-.4327,-.2506,0;-.4337,1.2544,0;1.7073,-9.5119,0;.4071,-8.7541,0;.8677,-.9978,0;.8679,2.0135,0;3.0081,-8.7655,0;1.2976,-4.2475,0;1.2989,-2.7481,0;.4077,-7.2472,0;3.8979,-4.2567,0;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;3.8932,-5.762,0;3.9064,1.258,0;

Duplicates CHEMBL5196726

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196726.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196726.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196726.sdf

Formula	C₂₄H₁₈N₄O₃
MW	410.43
InChIKey	XOIFIZDFYLKZOD-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	3.426
PSA	100.73
MR	119.666
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.83477
PM7_Total_Energy_ev	-4820.49378
PM7_Electronic_Energy_ev	-39570.37768
PM7_Dipole_Debye	4.37555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.207
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	405.76
PM7_COSMO_Volue_cubic_ang	467.84
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	9.207
PM7_Energy_Gap_ev	8.091
PM7_Global_Hardness_ev	4.0455
PM7_Global_Softness_ev	0.24718823384006922
PM7_Chemical_Potential_ev	-5.1615
PM7_Electronigativity_ev	5.1615
PM7_Back_Donation_Energy_ev	-1.011375
PM7_Electrophilicity_ev	3.292681034482759
OPENEYE_Name	4-[[2-methoxy-4-(4-oxo-3~{H}-quinazolin-2-yl)phenyl]methyl]-2~{H}-phthalazin-1-one
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(cc3OC)c4nc5ccccc5c(=O)[nH]4
Canonical_SMILES	COc1cc(ccc1Cc1n[nH]c(=O)c2c1cccc2)c1nc2ccccc2c(=O)[nH]1
InChI	1/C24H18N4O3/c1-31-21-13-15(22-25-19-9-5-4-8-18(19)23(29)26-22)11-10-14(21)12-20-16-6-2-3-7-17(16)24(30)28-27-20/h2-11,13H,12H2,1H3,(H,28,30)(H,25,26,29)/f/h26,28H
InChI_3D	1S/C24H18N4O3/c1-31-21-13-15(22-25-19-9-5-4-8-18(19)23(29)26-22)11-10-14(21)12-20-16-6-2-3-7-17(16)24(30)28-27-20/h2-11,13H,12H2,1H3,(H,28,30)(H,25,26,29)
AuxInfo	1/1/N:23,1,2,3,4,5,6,7,10,9,8,24,11,16,12,13,14,15,17,19,18,20,22,21,25,27,26,28,30,29,31/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;;s8d11;d5;d6s13;d7;s9;d10s15;s11d16;s13;s12;s14;s15;;s16s19;s17d20;d19;s20s22;s21s26;d21;d22;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s27;s28;/rC:;0,1.0057,0;1.709,-9.0119,0;.8406,-8.5049,0;.8679,-.4978,0;.8679,1.5135,0;2.5764,-8.5133,0;1.7313,-3.9989,0;1.7315,-2.9988,0;.8395,-7.4993,0;3.4664,-4.0041,0;2.5944,-4.504,0;1.7371,0,0;1.7358,1.0057,0;2.5848,-7.5117,0;2.6036,-2.4989,0;1.7157,-7.0059,0;3.4755,-2.999,0;2.6038,-.4989,0;2.5899,-5.504,0;2.6012,1.5124,0;3.4526,-7.0148,0;5.2075,-3.0043,0;2.6037,-1.4989,0;1.7145,-6.003,0;3.4748,.0022,0;3.459,-6.0099,0;3.4735,1.0079,0;2.5985,2.5124,0;4.3162,-7.519,0;4.343,-2.5017,0;-.4327,-.2506,0;-.4337,1.2544,0;1.7073,-9.5119,0;.4071,-8.7541,0;.8677,-.9978,0;.8679,2.0135,0;3.0081,-8.7655,0;1.2976,-4.2475,0;1.2989,-2.7481,0;.4077,-7.2472,0;3.8979,-4.2567,0;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;3.8932,-5.762,0;3.9064,1.258,0;
Duplicates	CHEMBL5196726
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196726.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196726.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196726.sdf