CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199096_p7 (2542043)

Formula C₂₆H₂₆N₇O₂

MW 468.54

InChIKey BIWJAUCXVBTTBI-RZMVSFHANA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 3.6586

PSA 105.54

MR 144.002

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 238.28491

PM7_Total_Energy_ev -5429.14618

PM7_Electronic_Energy_ev -51117.74894

PM7_Dipole_Debye 31.8944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.73

PM7_LUMO_Energy_ev -4.069

PM7_COSMO_Area_square_ang 455.14

PM7_COSMO_Volue_cubic_ang 562.8

PM7_Electron_Affinity_ev 4.069

PM7_Ionization_Energy_ev 10.73

PM7_Energy_Gap_ev 6.661

PM7_Global_Hardness_ev 3.3305

PM7_Global_Softness_ev 0.3002552169343942

PM7_Chemical_Potential_ev -7.3995

PM7_Electronigativity_ev 7.3995

PM7_Back_Donation_Energy_ev -0.832625

PM7_Electrophilicity_ev 8.219876932892959

OPENEYE_Name 8-(6-methoxy-3-pyridyl)-1-(3-methyl-4-piperazin-4-ium-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)N6CC[NH2+]CC6

Canonical_SMILES COc1ccc(cn1)c1ccc2c(c1)c1c(c(=O)[nH]2)nnn1c1ccc(c(c1)C)N1CC[NH2+]CC1

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)/p+1/fC26H26N7O2/h27,29H/q+1

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)/p+1

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:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-2.0084,6.587,0;-.7155,7.7437,0;-1.3383,5.8379,0;-.0454,6.9946,0;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;-2.3168,6.1933,0;-2.4501,6.8214,0;-.8996,8.2086,0;-.2902,8.0064,0;-1.1516,5.374,0;-1.7629,5.5739,0;.2641,7.3873,0;.3949,6.7576,0;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;-2.1954,7.6137,0;-1.7153,8.0433,0;

Duplicates CHEMBL5199096_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199096_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199096_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199096_p7.sdf

Formula	C₂₆H₂₆N₇O₂
MW	468.54
InChIKey	BIWJAUCXVBTTBI-RZMVSFHANA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	3.6586
PSA	105.54
MR	144.002
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	238.28491
PM7_Total_Energy_ev	-5429.14618
PM7_Electronic_Energy_ev	-51117.74894
PM7_Dipole_Debye	31.8944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.73
PM7_LUMO_Energy_ev	-4.069
PM7_COSMO_Area_square_ang	455.14
PM7_COSMO_Volue_cubic_ang	562.8
PM7_Electron_Affinity_ev	4.069
PM7_Ionization_Energy_ev	10.73
PM7_Energy_Gap_ev	6.661
PM7_Global_Hardness_ev	3.3305
PM7_Global_Softness_ev	0.3002552169343942
PM7_Chemical_Potential_ev	-7.3995
PM7_Electronigativity_ev	7.3995
PM7_Back_Donation_Energy_ev	-0.832625
PM7_Electrophilicity_ev	8.219876932892959
OPENEYE_Name	8-(6-methoxy-3-pyridyl)-1-(3-methyl-4-piperazin-4-ium-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)N6CC[NH2+]CC6
Canonical_SMILES	COc1ccc(cn1)c1ccc2c(c1)c1c(c(=O)[nH]2)nnn1c1ccc(c(c1)C)N1CC[NH2+]CC1
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)/p+1/fC26H26N7O2/h27,29H/q+1
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)/p+1
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:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-2.0084,6.587,0;-.7155,7.7437,0;-1.3383,5.8379,0;-.0454,6.9946,0;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;-2.3168,6.1933,0;-2.4501,6.8214,0;-.8996,8.2086,0;-.2902,8.0064,0;-1.1516,5.374,0;-1.7629,5.5739,0;.2641,7.3873,0;.3949,6.7576,0;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;-2.1954,7.6137,0;-1.7153,8.0433,0;
Duplicates	CHEMBL5199096_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199096_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199096_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199096_p7.sdf