CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194039_p0 (2536604)

Formula C₂₅H₂₃N₇O₂

MW 453.5

InChIKey SGGFFIMWECLCRW-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 62

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 3.07

logP 3.136

PSA 100.96

MR 138.073

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.69393

PM7_Total_Energy_ev -5272.21713

PM7_Electronic_Energy_ev -47273.81772

PM7_Dipole_Debye 9.8751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.496

PM7_LUMO_Energy_ev -1.261

PM7_COSMO_Area_square_ang 450.51

PM7_COSMO_Volue_cubic_ang 527.12

PM7_Electron_Affinity_ev 1.261

PM7_Ionization_Energy_ev 8.496

PM7_Energy_Gap_ev 7.235

PM7_Global_Hardness_ev 3.6175

PM7_Global_Softness_ev 0.27643400138217

PM7_Chemical_Potential_ev -4.8785

PM7_Electronigativity_ev 4.8785

PM7_Back_Donation_Energy_ev -0.904375

PM7_Electrophilicity_ev 3.2895317553559087

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

SMILES c1cc2c(cc1c3ccc(nc3)OC)c4c(c(=O)[nH]2)nnn4c5ccc(cc5)N6CCNCC6

Canonical_SMILES COc1ccc(cn1)c1ccc2c(c1)c1c(c(=O)[nH]2)nnn1c1ccc(cc1)N1CCNCC1

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)/f/h28H

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)

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:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.7221,7.751,0;-2.015,6.5943,0;-.052,7.002,0;-1.3449,5.8453,0;-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;-.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;-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 CHEMBL5194039_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194039_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194039_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194039_p0.sdf

Formula	C₂₅H₂₃N₇O₂
MW	453.5
InChIKey	SGGFFIMWECLCRW-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	62
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	3.07
logP	3.136
PSA	100.96
MR	138.073
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.69393
PM7_Total_Energy_ev	-5272.21713
PM7_Electronic_Energy_ev	-47273.81772
PM7_Dipole_Debye	9.8751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.496
PM7_LUMO_Energy_ev	-1.261
PM7_COSMO_Area_square_ang	450.51
PM7_COSMO_Volue_cubic_ang	527.12
PM7_Electron_Affinity_ev	1.261
PM7_Ionization_Energy_ev	8.496
PM7_Energy_Gap_ev	7.235
PM7_Global_Hardness_ev	3.6175
PM7_Global_Softness_ev	0.27643400138217
PM7_Chemical_Potential_ev	-4.8785
PM7_Electronigativity_ev	4.8785
PM7_Back_Donation_Energy_ev	-0.904375
PM7_Electrophilicity_ev	3.2895317553559087
OPENEYE_Name	8-(6-methoxy-3-pyridyl)-1-(4-piperazin-1-ylphenyl)-5~{H}-triazolo[4,5-c]quinolin-4-one
SMILES	c1cc2c(cc1c3ccc(nc3)OC)c4c(c(=O)[nH]2)nnn4c5ccc(cc5)N6CCNCC6
Canonical_SMILES	COc1ccc(cn1)c1ccc2c(c1)c1c(c(=O)[nH]2)nnn1c1ccc(cc1)N1CCNCC1
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)/f/h28H
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)
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:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.7221,7.751,0;-2.015,6.5943,0;-.052,7.002,0;-1.3449,5.8453,0;-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;-.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;-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	CHEMBL5194039_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194039_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194039_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194039_p0.sdf