CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198704 (2541629)

Formula C₂₄H₁₈N₄O₃

MW 410.43

InChIKey UTHLAUBSPUSNAC-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 3.38878

PM7_Total_Energy_ev -4820.51447

PM7_Electronic_Energy_ev -38432.33079

PM7_Dipole_Debye 1.43641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev -1.016

PM7_COSMO_Area_square_ang 411.24

PM7_COSMO_Volue_cubic_ang 466.65

PM7_Electron_Affinity_ev 1.016

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 7.761

PM7_Global_Hardness_ev 3.8805

PM7_Global_Softness_ev 0.2576987501610617

PM7_Chemical_Potential_ev -4.8965

PM7_Electronigativity_ev 4.8965

PM7_Back_Donation_Energy_ev -0.970125

PM7_Electrophilicity_ev 3.0892555405231286

OPENEYE_Name 6-methoxy-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)OC

Canonical_SMILES COc1ccc2c(c1)c(=O)[nH]c(n2)c1ccc(cc1)Cc1n[nH]c(=O)c2c1cccc2

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

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

AuxInfo 1/1/N:23,1,2,3,4,7,8,5,6,10,9,24,11,16,12,18,13,14,15,17,19,20,22,21,25,27,26,28,30,29,31/E:(6,7)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d9;;s5d6;d3;d4s13;s11;s7d8;s9d15;s10d11;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;.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;.8733,-10.5219,0;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;.6229,-10.0892,0;1.1238,-10.9547,0;.4406,-10.7724,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9077,-5.7616,0;3.9064,1.258,0;

Duplicates CHEMBL5198704

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198704.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198704.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198704.sdf

Formula	C₂₄H₁₈N₄O₃
MW	410.43
InChIKey	UTHLAUBSPUSNAC-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	3.38878
PM7_Total_Energy_ev	-4820.51447
PM7_Electronic_Energy_ev	-38432.33079
PM7_Dipole_Debye	1.43641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	-1.016
PM7_COSMO_Area_square_ang	411.24
PM7_COSMO_Volue_cubic_ang	466.65
PM7_Electron_Affinity_ev	1.016
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	7.761
PM7_Global_Hardness_ev	3.8805
PM7_Global_Softness_ev	0.2576987501610617
PM7_Chemical_Potential_ev	-4.8965
PM7_Electronigativity_ev	4.8965
PM7_Back_Donation_Energy_ev	-0.970125
PM7_Electrophilicity_ev	3.0892555405231286
OPENEYE_Name	6-methoxy-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)OC
Canonical_SMILES	COc1ccc2c(c1)c(=O)[nH]c(n2)c1ccc(cc1)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C24H18N4O3/c1-31-16-10-11-20-19(13-16)23(29)26-22(25-20)15-8-6-14(7-9-15)12-21-17-4-2-3-5-18(17)24(30)28-27-21/h2-11,13H,12H2,1H3,(H,28,30)(H,25,26,29)/f/h26,28H
InChI_3D	1S/C24H18N4O3/c1-31-16-10-11-20-19(13-16)23(29)26-22(25-20)15-8-6-14(7-9-15)12-21-17-4-2-3-5-18(17)24(30)28-27-21/h2-11,13H,12H2,1H3,(H,28,30)(H,25,26,29)
AuxInfo	1/1/N:23,1,2,3,4,7,8,5,6,10,9,24,11,16,12,18,13,14,15,17,19,20,22,21,25,27,26,28,30,29,31/E:(6,7)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d9;;s5d6;d3;d4s13;s11;s7d8;s9d15;s10d11;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;.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;.8733,-10.5219,0;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;.6229,-10.0892,0;1.1238,-10.9547,0;.4406,-10.7724,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9077,-5.7616,0;3.9064,1.258,0;
Duplicates	CHEMBL5198704
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198704.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198704.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198704.sdf