CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194039_p7 (2536605)

Formula C₂₅H₂₄N₇O₂

MW 454.51

InChIKey SGGFFIMWECLCRW-SYGSPOEONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 63

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 3.07

logP 3.3502

PSA 105.54

MR 139.036

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 249.17766

PM7_Total_Energy_ev -5279.00621

PM7_Electronic_Energy_ev -47833.41092

PM7_Dipole_Debye 33.14005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.692

PM7_LUMO_Energy_ev -4.186

PM7_COSMO_Area_square_ang 447.77

PM7_COSMO_Volue_cubic_ang 533.48

PM7_Electron_Affinity_ev 4.186

PM7_Ionization_Energy_ev 10.692

PM7_Energy_Gap_ev 6.506

PM7_Global_Hardness_ev 3.253

PM7_Global_Softness_ev 0.3074085459575776

PM7_Chemical_Potential_ev -7.439

PM7_Electronigativity_ev 7.439

PM7_Back_Donation_Energy_ev -0.81325

PM7_Electrophilicity_ev 8.505797878881033

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

SMILES c1cc2c(cc1c3ccc(nc3)OC)c4c(c(=O)[nH]2)nnn4c5ccc(cc5)N6CC[NH2+]CC6

Canonical_SMILES COc1ccc(cn1)c1ccc2c(c1)c1c(c(=O)[nH]2)nnn1c1ccc(cc1)N1CC[NH2+]CC1

InChI 1/C25H23N7O2/c1-34-22-9-3-17(15-27-22)16-2-8-21-20(14-16)24-23(25(33)28-21)29-30-32(24)19-6-4-18(5-7-19)31-12-10-26-11-13-31/h2-9,14-15,26H,10-13H2,1H3,(H,28,33)/p+1/fC25H24N7O2/h26,28H/q+1

InChI_3D 1S/C25H23N7O2/c1-34-22-9-3-17(15-27-22)16-2-8-21-20(14-16)24-23(25(33)28-21)29-30-32(24)19-6-4-18(5-7-19)31-12-10-26-11-13-31/h2-9,14-15,26H,10-13H2,1H3,(H,28,33)/p+1

AuxInfo 1/1/N:25,1,2,6,7,3,4,5,8,21,22,23,24,9,10,11,12,15,14,13,16,19,18,17,20,31,26,30,27,28,32,29,33,34/E:(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d3;s4;d2;;;s1d9;s2d10s11;s9;s3d4;s6d7;s5d13;s13;d17;s8;s18;;;s21;s22;;s10d19;s18;d27;s14s17s28;s16s20;s21s22;s15s23s24;d20;s19s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s30;s31;s31;/rC:;-.8718,2.5031,0;.6689,3.5942,0;1.962,4.751,0;.8679,-.4978,0;-.0013,4.3433,0;1.2917,5.5002,0;-1.7371,3.0044,0;.8679,1.5134,0;-1.7373,.9992,0;0,1.0056,0;-.8675,1.5031,0;1.7358,1.0056,0;1.6472,3.8018,0;.3067,5.3001,0;1.7371,0,0;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;-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;2.4515,4.8527,0;.8677,-.9978,0;-.4904,4.2395,0;1.4492,5.9747,0;-1.7371,3.5044,0;.8679,2.0134,0;-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;-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 CHEMBL5194039_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194039_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194039_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194039_p7.sdf

Formula	C₂₅H₂₄N₇O₂
MW	454.51
InChIKey	SGGFFIMWECLCRW-SYGSPOEONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	63
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	3.07
logP	3.3502
PSA	105.54
MR	139.036
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	249.17766
PM7_Total_Energy_ev	-5279.00621
PM7_Electronic_Energy_ev	-47833.41092
PM7_Dipole_Debye	33.14005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.692
PM7_LUMO_Energy_ev	-4.186
PM7_COSMO_Area_square_ang	447.77
PM7_COSMO_Volue_cubic_ang	533.48
PM7_Electron_Affinity_ev	4.186
PM7_Ionization_Energy_ev	10.692
PM7_Energy_Gap_ev	6.506
PM7_Global_Hardness_ev	3.253
PM7_Global_Softness_ev	0.3074085459575776
PM7_Chemical_Potential_ev	-7.439
PM7_Electronigativity_ev	7.439
PM7_Back_Donation_Energy_ev	-0.81325
PM7_Electrophilicity_ev	8.505797878881033
OPENEYE_Name	8-(6-methoxy-3-pyridyl)-1-(4-piperazin-4-ium-1-ylphenyl)-5~{H}-triazolo[4,5-c]quinolin-4-one
SMILES	c1cc2c(cc1c3ccc(nc3)OC)c4c(c(=O)[nH]2)nnn4c5ccc(cc5)N6CC[NH2+]CC6
Canonical_SMILES	COc1ccc(cn1)c1ccc2c(c1)c1c(c(=O)[nH]2)nnn1c1ccc(cc1)N1CC[NH2+]CC1
InChI	1/C25H23N7O2/c1-34-22-9-3-17(15-27-22)16-2-8-21-20(14-16)24-23(25(33)28-21)29-30-32(24)19-6-4-18(5-7-19)31-12-10-26-11-13-31/h2-9,14-15,26H,10-13H2,1H3,(H,28,33)/p+1/fC25H24N7O2/h26,28H/q+1
InChI_3D	1S/C25H23N7O2/c1-34-22-9-3-17(15-27-22)16-2-8-21-20(14-16)24-23(25(33)28-21)29-30-32(24)19-6-4-18(5-7-19)31-12-10-26-11-13-31/h2-9,14-15,26H,10-13H2,1H3,(H,28,33)/p+1
AuxInfo	1/1/N:25,1,2,6,7,3,4,5,8,21,22,23,24,9,10,11,12,15,14,13,16,19,18,17,20,31,26,30,27,28,32,29,33,34/E:(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d3;s4;d2;;;s1d9;s2d10s11;s9;s3d4;s6d7;s5d13;s13;d17;s8;s18;;;s21;s22;;s10d19;s18;d27;s14s17s28;s16s20;s21s22;s15s23s24;d20;s19s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s30;s31;s31;/rC:;-.8718,2.5031,0;.6689,3.5942,0;1.962,4.751,0;.8679,-.4978,0;-.0013,4.3433,0;1.2917,5.5002,0;-1.7371,3.0044,0;.8679,1.5134,0;-1.7373,.9992,0;0,1.0056,0;-.8675,1.5031,0;1.7358,1.0056,0;1.6472,3.8018,0;.3067,5.3001,0;1.7371,0,0;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;-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;2.4515,4.8527,0;.8677,-.9978,0;-.4904,4.2395,0;1.4492,5.9747,0;-1.7371,3.5044,0;.8679,2.0134,0;-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;-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	CHEMBL5194039_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194039_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194039_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194039_p7.sdf