CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188732 (2530731)

Formula C₂₅H₂₁N₅O₂

MW 423.47

InChIKey DRQJMBKCGOSNOE-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.72

logP 4.5157

PSA 81.41

MR 123.982

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.52691

PM7_Total_Energy_ev -4873.45629

PM7_Electronic_Energy_ev -40949.27485

PM7_Dipole_Debye 6.72446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -1.196

PM7_COSMO_Area_square_ang 443.56

PM7_COSMO_Volue_cubic_ang 500.2

PM7_Electron_Affinity_ev 1.196

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 7.82

PM7_Global_Hardness_ev 3.91

PM7_Global_Softness_ev 0.2557544757033248

PM7_Chemical_Potential_ev -5.106

PM7_Electronigativity_ev 5.106

PM7_Back_Donation_Energy_ev -0.9775

PM7_Electrophilicity_ev 3.3339176470588234

OPENEYE_Name ~{N}-(3-methoxyphenyl)-2-[4-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)phenyl]acetamide

SMILES c1ccc2c(c1)c3nnc(n3nc2c4ccc(cc4)CC(=O)Nc5cccc(c5)OC)C

Canonical_SMILES COc1cccc(c1)NC(=O)Cc1ccc(cc1)c1nn2c(C)nnc2c2c1cccc2

InChI 1/C25H21N5O2/c1-16-27-28-25-22-9-4-3-8-21(22)24(29-30(16)25)18-12-10-17(11-13-18)14-23(31)26-19-6-5-7-20(15-19)32-2/h3-13,15H,14H2,1-2H3,(H,26,31)/f/h26H

InChI_3D 1S/C25H21N5O2/c1-16-27-28-25-22-9-4-3-8-21(22)24(29-30(16)25)18-12-10-17(11-13-18)14-23(31)26-19-6-5-7-20(15-19)32-2/h3-13,15H,14H2,1-2H3,(H,26,31)

AuxInfo 1/1/N:23,24,2,1,3,10,11,5,4,8,9,6,7,25,12,20,16,14,17,18,15,13,22,21,19,30,27,26,28,29,31,32/E:(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d6;s7;d3;s3;;d4;s6d7;d5s13;s8d9;s10d12;d11s12;s13;;s14s15;;s20;;s16s22;d19;d20s26;d21;s19s20s28;s17s22;d22;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s30;/rC:0,1.0056,0;;4.3385,-9.2608,0;.8679,1.5134,0;.8679,-.4978,0;3.471,-2.7465,0;1.736,-2.7463,0;3.4709,-3.7517,0;1.7359,-3.7515,0;4.3342,-8.2608,0;3.4686,-9.7646,0;2.5991,-8.2632,0;1.7358,1.0056,0;2.6036,-2.2489,0;1.7371,0,0;2.6034,-4.2593,0;3.469,-7.7594,0;2.5945,-9.2683,0;2.6012,1.5124,0;4.224,1.6775,0;2.6038,-.4989,0;2.6031,-6.2593,0;5.2015,1.4664,0;1.7305,-10.7694,0;2.6032,-5.2593,0;2.814,2.4976,0;3.817,2.5999,0;3.4748,.0022,0;3.4726,1.0054,0;3.4691,-6.7594,0;1.737,-6.7592,0;1.7292,-9.7694,0;-.4337,1.2543,0;-.4327,-.2506,0;4.7722,-9.5096,0;.8679,2.0134,0;.8677,-.9978,0;3.9037,-2.4959,0;1.3034,-2.4956,0;3.9046,-4.0005,0;1.3021,-4.0002,0;4.7669,-8.0102,0;3.4707,-10.2646,0;2.1665,-8.0125,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;2.2305,-10.7688,0;1.2305,-10.7701,0;1.7312,-11.2694,0;3.1032,-5.2594,0;2.1032,-5.2592,0;3.9021,-6.5095,0;

Duplicates CHEMBL5188732

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188732.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188732.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188732.sdf

Formula	C₂₅H₂₁N₅O₂
MW	423.47
InChIKey	DRQJMBKCGOSNOE-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.72
logP	4.5157
PSA	81.41
MR	123.982
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.52691
PM7_Total_Energy_ev	-4873.45629
PM7_Electronic_Energy_ev	-40949.27485
PM7_Dipole_Debye	6.72446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-1.196
PM7_COSMO_Area_square_ang	443.56
PM7_COSMO_Volue_cubic_ang	500.2
PM7_Electron_Affinity_ev	1.196
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	7.82
PM7_Global_Hardness_ev	3.91
PM7_Global_Softness_ev	0.2557544757033248
PM7_Chemical_Potential_ev	-5.106
PM7_Electronigativity_ev	5.106
PM7_Back_Donation_Energy_ev	-0.9775
PM7_Electrophilicity_ev	3.3339176470588234
OPENEYE_Name	~{N}-(3-methoxyphenyl)-2-[4-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)phenyl]acetamide
SMILES	c1ccc2c(c1)c3nnc(n3nc2c4ccc(cc4)CC(=O)Nc5cccc(c5)OC)C
Canonical_SMILES	COc1cccc(c1)NC(=O)Cc1ccc(cc1)c1nn2c(C)nnc2c2c1cccc2
InChI	1/C25H21N5O2/c1-16-27-28-25-22-9-4-3-8-21(22)24(29-30(16)25)18-12-10-17(11-13-18)14-23(31)26-19-6-5-7-20(15-19)32-2/h3-13,15H,14H2,1-2H3,(H,26,31)/f/h26H
InChI_3D	1S/C25H21N5O2/c1-16-27-28-25-22-9-4-3-8-21(22)24(29-30(16)25)18-12-10-17(11-13-18)14-23(31)26-19-6-5-7-20(15-19)32-2/h3-13,15H,14H2,1-2H3,(H,26,31)
AuxInfo	1/1/N:23,24,2,1,3,10,11,5,4,8,9,6,7,25,12,20,16,14,17,18,15,13,22,21,19,30,27,26,28,29,31,32/E:(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d6;s7;d3;s3;;d4;s6d7;d5s13;s8d9;s10d12;d11s12;s13;;s14s15;;s20;;s16s22;d19;d20s26;d21;s19s20s28;s17s22;d22;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s30;/rC:0,1.0056,0;;4.3385,-9.2608,0;.8679,1.5134,0;.8679,-.4978,0;3.471,-2.7465,0;1.736,-2.7463,0;3.4709,-3.7517,0;1.7359,-3.7515,0;4.3342,-8.2608,0;3.4686,-9.7646,0;2.5991,-8.2632,0;1.7358,1.0056,0;2.6036,-2.2489,0;1.7371,0,0;2.6034,-4.2593,0;3.469,-7.7594,0;2.5945,-9.2683,0;2.6012,1.5124,0;4.224,1.6775,0;2.6038,-.4989,0;2.6031,-6.2593,0;5.2015,1.4664,0;1.7305,-10.7694,0;2.6032,-5.2593,0;2.814,2.4976,0;3.817,2.5999,0;3.4748,.0022,0;3.4726,1.0054,0;3.4691,-6.7594,0;1.737,-6.7592,0;1.7292,-9.7694,0;-.4337,1.2543,0;-.4327,-.2506,0;4.7722,-9.5096,0;.8679,2.0134,0;.8677,-.9978,0;3.9037,-2.4959,0;1.3034,-2.4956,0;3.9046,-4.0005,0;1.3021,-4.0002,0;4.7669,-8.0102,0;3.4707,-10.2646,0;2.1665,-8.0125,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;2.2305,-10.7688,0;1.2305,-10.7701,0;1.7312,-11.2694,0;3.1032,-5.2594,0;2.1032,-5.2592,0;3.9021,-6.5095,0;
Duplicates	CHEMBL5188732
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188732.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188732.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188732.sdf