CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199096_p0 (2542042)

Formula C₂₆H₂₅N₇O₂

MW 467.53

InChIKey BIWJAUCXVBTTBI-PKRZOPRNNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 3.4444

PSA 100.96

MR 143.039

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.77022

PM7_Total_Energy_ev -5422.23344

PM7_Electronic_Energy_ev -50501.9497

PM7_Dipole_Debye 9.81811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev -1.343

PM7_COSMO_Area_square_ang 455.81

PM7_COSMO_Volue_cubic_ang 557.63

PM7_Electron_Affinity_ev 1.343

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 7.289

PM7_Global_Hardness_ev 3.6445

PM7_Global_Softness_ev 0.27438606118809167

PM7_Chemical_Potential_ev -4.9875

PM7_Electronigativity_ev 4.9875

PM7_Back_Donation_Energy_ev -0.911125

PM7_Electrophilicity_ev 3.4126980724379203

OPENEYE_Name 8-(6-methoxy-3-pyridyl)-1-(3-methyl-4-piperazin-1-yl-phenyl)-5~{H}-triazolo[4,5-c]quinolin-4-one

SMILES c1cc2c(cc1c3ccc(nc3)OC)c4c(c(=O)[nH]2)nnn4c5ccc(c(c5)C)N6CCNCC6

Canonical_SMILES COc1ccc(cn1)c1ccc2c(c1)c1c(c(=O)[nH]2)nnn1c1ccc(c(c1)C)N1CCNCC1

InChI 1/C26H25N7O2/c1-16-13-19(5-7-22(16)32-11-9-27-10-12-32)33-25-20-14-17(18-4-8-23(35-2)28-15-18)3-6-21(20)29-26(34)24(25)30-31-33/h3-8,13-15,27H,9-12H2,1-2H3,(H,29,34)/f/h29H

InChI_3D 1S/C26H25N7O2/c1-16-13-19(5-7-22(16)32-11-9-27-10-12-32)33-25-20-14-17(18-4-8-23(35-2)28-15-18)3-6-21(20)29-26(34)24(25)30-31-33/h3-8,13-15,27H,9-12H2,1-2H3,(H,29,34)

AuxInfo 1/1/N:25,26,1,2,3,4,5,6,21,22,23,24,8,7,9,13,10,11,14,12,15,16,19,18,17,20,32,27,31,28,29,33,30,34,35/E:(9,10)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3;d2;;;;s1d7;s2d9s10;s7;s8;s3d8;s4d12;s5d13;s12;d17;s6;s18;;;s21;s22;s13;;s9d19;s18;d28;s14s17s29;s15s20;s21s22;s16s23s24;d20;s19s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s31;s32;/rC:;-.8718,2.5031,0;.6689,3.5942,0;.8679,-.4978,0;-.0013,4.3433,0;-1.7371,3.0044,0;.8679,1.5134,0;1.962,4.751,0;-1.7373,.9992,0;0,1.0056,0;-.8675,1.5031,0;1.7358,1.0056,0;1.2917,5.5002,0;1.6472,3.8018,0;1.7371,0,0;.3067,5.3001,0;2.6012,1.5124,0;3.4726,1.0054,0;-2.6069,2.5005,0;3.4748,.0022,0;-.7221,7.751,0;-2.015,6.5943,0;-.052,7.002,0;-1.3449,5.8453,0;1.8427,7.1612,0;-3.4707,4.0018,0;-2.6114,1.4954,0;4.224,1.6775,0;3.817,2.5999,0;2.814,2.4976,0;2.6038,-.4989,0;-1.7004,7.5435,0;-.36,6.0454,0;4.341,-.4975,0;-3.4722,3.0018,0;-.4327,-.2506,0;-.4392,2.7537,0;.5136,3.1189,0;.8677,-.9978,0;-.4904,4.2395,0;-1.7371,3.5044,0;.8679,2.0134,0;2.4515,4.8527,0;-1.7351,.4992,0;-.9088,8.2149,0;-.2975,8.015,0;-2.3245,6.2016,0;-2.4553,6.8313,0;.2563,7.3956,0;.3896,6.7675,0;-1.1608,5.3804,0;-1.7703,5.5825,0;1.3682,7.3186,0;2.3173,7.0037,0;2.0002,7.6357,0;-2.9707,4.0011,0;-3.9707,4.0026,0;-3.4699,4.5018,0;2.6037,-.9989,0;-2.0338,7.9162,0;

Duplicates CHEMBL5199096_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199096_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199096_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199096_p0.sdf

Formula	C₂₆H₂₅N₇O₂
MW	467.53
InChIKey	BIWJAUCXVBTTBI-PKRZOPRNNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	3.4444
PSA	100.96
MR	143.039
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.77022
PM7_Total_Energy_ev	-5422.23344
PM7_Electronic_Energy_ev	-50501.9497
PM7_Dipole_Debye	9.81811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	-1.343
PM7_COSMO_Area_square_ang	455.81
PM7_COSMO_Volue_cubic_ang	557.63
PM7_Electron_Affinity_ev	1.343
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	7.289
PM7_Global_Hardness_ev	3.6445
PM7_Global_Softness_ev	0.27438606118809167
PM7_Chemical_Potential_ev	-4.9875
PM7_Electronigativity_ev	4.9875
PM7_Back_Donation_Energy_ev	-0.911125
PM7_Electrophilicity_ev	3.4126980724379203
OPENEYE_Name	8-(6-methoxy-3-pyridyl)-1-(3-methyl-4-piperazin-1-yl-phenyl)-5~{H}-triazolo[4,5-c]quinolin-4-one
SMILES	c1cc2c(cc1c3ccc(nc3)OC)c4c(c(=O)[nH]2)nnn4c5ccc(c(c5)C)N6CCNCC6
Canonical_SMILES	COc1ccc(cn1)c1ccc2c(c1)c1c(c(=O)[nH]2)nnn1c1ccc(c(c1)C)N1CCNCC1
InChI	1/C26H25N7O2/c1-16-13-19(5-7-22(16)32-11-9-27-10-12-32)33-25-20-14-17(18-4-8-23(35-2)28-15-18)3-6-21(20)29-26(34)24(25)30-31-33/h3-8,13-15,27H,9-12H2,1-2H3,(H,29,34)/f/h29H
InChI_3D	1S/C26H25N7O2/c1-16-13-19(5-7-22(16)32-11-9-27-10-12-32)33-25-20-14-17(18-4-8-23(35-2)28-15-18)3-6-21(20)29-26(34)24(25)30-31-33/h3-8,13-15,27H,9-12H2,1-2H3,(H,29,34)
AuxInfo	1/1/N:25,26,1,2,3,4,5,6,21,22,23,24,8,7,9,13,10,11,14,12,15,16,19,18,17,20,32,27,31,28,29,33,30,34,35/E:(9,10)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3;d2;;;;s1d7;s2d9s10;s7;s8;s3d8;s4d12;s5d13;s12;d17;s6;s18;;;s21;s22;s13;;s9d19;s18;d28;s14s17s29;s15s20;s21s22;s16s23s24;d20;s19s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s31;s32;/rC:;-.8718,2.5031,0;.6689,3.5942,0;.8679,-.4978,0;-.0013,4.3433,0;-1.7371,3.0044,0;.8679,1.5134,0;1.962,4.751,0;-1.7373,.9992,0;0,1.0056,0;-.8675,1.5031,0;1.7358,1.0056,0;1.2917,5.5002,0;1.6472,3.8018,0;1.7371,0,0;.3067,5.3001,0;2.6012,1.5124,0;3.4726,1.0054,0;-2.6069,2.5005,0;3.4748,.0022,0;-.7221,7.751,0;-2.015,6.5943,0;-.052,7.002,0;-1.3449,5.8453,0;1.8427,7.1612,0;-3.4707,4.0018,0;-2.6114,1.4954,0;4.224,1.6775,0;3.817,2.5999,0;2.814,2.4976,0;2.6038,-.4989,0;-1.7004,7.5435,0;-.36,6.0454,0;4.341,-.4975,0;-3.4722,3.0018,0;-.4327,-.2506,0;-.4392,2.7537,0;.5136,3.1189,0;.8677,-.9978,0;-.4904,4.2395,0;-1.7371,3.5044,0;.8679,2.0134,0;2.4515,4.8527,0;-1.7351,.4992,0;-.9088,8.2149,0;-.2975,8.015,0;-2.3245,6.2016,0;-2.4553,6.8313,0;.2563,7.3956,0;.3896,6.7675,0;-1.1608,5.3804,0;-1.7703,5.5825,0;1.3682,7.3186,0;2.3173,7.0037,0;2.0002,7.6357,0;-2.9707,4.0011,0;-3.9707,4.0026,0;-3.4699,4.5018,0;2.6037,-.9989,0;-2.0338,7.9162,0;
Duplicates	CHEMBL5199096_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199096_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199096_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199096_p0.sdf