CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193734 (2536272)

Formula C₂₅H₂₀N₄O₄

MW 440.46

InChIKey OOXXBHHFBXPVIG-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 -33.71752

PM7_Total_Energy_ev -5265.33693

PM7_Electronic_Energy_ev -43534.34463

PM7_Dipole_Debye 3.63296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.209

PM7_LUMO_Energy_ev -1.08

PM7_COSMO_Area_square_ang 436.59

PM7_COSMO_Volue_cubic_ang 499.21

PM7_Electron_Affinity_ev 1.08

PM7_Ionization_Energy_ev 9.209

PM7_Energy_Gap_ev 8.129

PM7_Global_Hardness_ev 4.0645

PM7_Global_Softness_ev 0.24603272235207282

PM7_Chemical_Potential_ev -5.1445

PM7_Electronigativity_ev 5.1445

PM7_Back_Donation_Energy_ev -1.016125

PM7_Electrophilicity_ev 3.255736283675729

OPENEYE_Name 5,7-dimethoxy-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)c4nc5cc(cc(c5c(=O)[nH]4)OC)OC

Canonical_SMILES COc1cc(OC)c2c(c1)nc([nH]c2=O)c1ccc(cc1)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)15-9-7-14(8-10-15)11-19-17-5-3-4-6-18(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)15-9-7-14(8-10-15)11-19-17-5-3-4-6-18(17)24(30)29-28-19/h3-10,12-13H,11H2,1-2H3,(H,29,30)(H,26,27,31)

AuxInfo 1/1/N:23,24,1,2,3,4,7,8,5,6,25,9,10,15,11,17,12,13,19,16,18,14,20,21,22,26,28,27,29,30,31,32,33/E:(7,8)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;s5d6;d3;d4s12;;s7d8;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;.8679,-.4978,0;.8679,1.5135,0;3.4709,-4.0119,0;1.7359,-4.0117,0;3.471,-3.0067,0;1.736,-3.0065,0;4.3443,-7.5127,0;3.4678,-9.0212,0;2.6033,-4.5093,0;1.7371,0,0;1.7358,1.0057,0;2.5989,-7.517,0;2.6036,-2.4989,0;3.4704,-7.0152,0;4.3385,-8.5183,0;2.6027,-8.5186,0;2.6038,-.4989,0;2.6032,-5.5093,0;2.6012,1.5124,0;1.7334,-7.0161,0;6.0706,-8.523,0;1.7375,-10.0191,0;2.6037,-1.4989,0;3.4763,-6.0124,0;3.4748,.0022,0;1.7318,-6.0111,0;3.4735,1.0079,0;2.5985,2.5124,0;.8675,-7.5163,0;5.2032,-9.0206,0;1.7369,-9.0191,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9035,-4.2626,0;1.3032,-4.2623,0;3.9048,-2.758,0;1.3023,-2.7577,0;4.7772,-7.2626,0;3.4671,-9.5212,0;5.8218,-8.0893,0;6.3194,-8.9567,0;6.5043,-8.2742,0;2.2375,-10.0188,0;1.2375,-10.0193,0;1.7377,-10.5191,0;3.1037,-1.499,0;2.1037,-1.4988,0;1.2987,-5.7613,0;3.9064,1.258,0;

Duplicates CHEMBL5193734

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193734.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193734.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193734.sdf

Formula	C₂₅H₂₀N₄O₄
MW	440.46
InChIKey	OOXXBHHFBXPVIG-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	-33.71752
PM7_Total_Energy_ev	-5265.33693
PM7_Electronic_Energy_ev	-43534.34463
PM7_Dipole_Debye	3.63296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.209
PM7_LUMO_Energy_ev	-1.08
PM7_COSMO_Area_square_ang	436.59
PM7_COSMO_Volue_cubic_ang	499.21
PM7_Electron_Affinity_ev	1.08
PM7_Ionization_Energy_ev	9.209
PM7_Energy_Gap_ev	8.129
PM7_Global_Hardness_ev	4.0645
PM7_Global_Softness_ev	0.24603272235207282
PM7_Chemical_Potential_ev	-5.1445
PM7_Electronigativity_ev	5.1445
PM7_Back_Donation_Energy_ev	-1.016125
PM7_Electrophilicity_ev	3.255736283675729
OPENEYE_Name	5,7-dimethoxy-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)c4nc5cc(cc(c5c(=O)[nH]4)OC)OC
Canonical_SMILES	COc1cc(OC)c2c(c1)nc([nH]c2=O)c1ccc(cc1)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)15-9-7-14(8-10-15)11-19-17-5-3-4-6-18(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)15-9-7-14(8-10-15)11-19-17-5-3-4-6-18(17)24(30)29-28-19/h3-10,12-13H,11H2,1-2H3,(H,29,30)(H,26,27,31)
AuxInfo	1/1/N:23,24,1,2,3,4,7,8,5,6,25,9,10,15,11,17,12,13,19,16,18,14,20,21,22,26,28,27,29,30,31,32,33/E:(7,8)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;s5d6;d3;d4s12;;s7d8;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;.8679,-.4978,0;.8679,1.5135,0;3.4709,-4.0119,0;1.7359,-4.0117,0;3.471,-3.0067,0;1.736,-3.0065,0;4.3443,-7.5127,0;3.4678,-9.0212,0;2.6033,-4.5093,0;1.7371,0,0;1.7358,1.0057,0;2.5989,-7.517,0;2.6036,-2.4989,0;3.4704,-7.0152,0;4.3385,-8.5183,0;2.6027,-8.5186,0;2.6038,-.4989,0;2.6032,-5.5093,0;2.6012,1.5124,0;1.7334,-7.0161,0;6.0706,-8.523,0;1.7375,-10.0191,0;2.6037,-1.4989,0;3.4763,-6.0124,0;3.4748,.0022,0;1.7318,-6.0111,0;3.4735,1.0079,0;2.5985,2.5124,0;.8675,-7.5163,0;5.2032,-9.0206,0;1.7369,-9.0191,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9035,-4.2626,0;1.3032,-4.2623,0;3.9048,-2.758,0;1.3023,-2.7577,0;4.7772,-7.2626,0;3.4671,-9.5212,0;5.8218,-8.0893,0;6.3194,-8.9567,0;6.5043,-8.2742,0;2.2375,-10.0188,0;1.2375,-10.0193,0;1.7377,-10.5191,0;3.1037,-1.499,0;2.1037,-1.4988,0;1.2987,-5.7613,0;3.9064,1.258,0;
Duplicates	CHEMBL5193734
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193734.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193734.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193734.sdf