CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190993 (2533261)

Formula C₂₂H₁₇N₅O₃

MW 399.41

InChIKey APHDJDYJHFHEPA-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 3.3412

PSA 94.92

MR 113.207

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.70578

PM7_Total_Energy_ev -4745.79049

PM7_Electronic_Energy_ev -38635.8993

PM7_Dipole_Debye 9.70129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev -1.369

PM7_COSMO_Area_square_ang 396.65

PM7_COSMO_Volue_cubic_ang 445.1

PM7_Electron_Affinity_ev 1.369

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 7.681

PM7_Global_Hardness_ev 3.8405

PM7_Global_Softness_ev 0.2603827626611118

PM7_Chemical_Potential_ev -5.2095

PM7_Electronigativity_ev 5.2095

PM7_Back_Donation_Energy_ev -0.960125

PM7_Electrophilicity_ev 3.533249609425856

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

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

Canonical_SMILES COc1ccc(cc1)n1nnc2c1c1cc(ccc1[nH]c2=O)c1ccc(nc1)OC

InChI 1/C22H17N5O3/c1-29-16-7-5-15(6-8-16)27-21-17-11-13(14-4-10-19(30-2)23-12-14)3-9-18(17)24-22(28)20(21)25-26-27/h3-12H,1-2H3,(H,24,28)/f/h24H

InChI_3D 1S/C22H17N5O3/c1-29-16-7-5-15(6-8-16)27-21-17-11-13(14-4-10-19(30-2)23-12-14)3-9-18(17)24-22(28)20(21)25-26-27/h3-12H,1-2H3,(H,24,28)

AuxInfo 1/1/N:21,22,1,2,3,4,6,7,5,8,9,10,11,12,14,16,13,15,19,18,17,20,23,27,24,25,26,28,29,30/E:(5,6)(7,8)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHH/rB:;;;d1;d3;s4;d2;;;s1d9;s2d10s11;s9;s3d4;s5d13;s6d7;s13;d17;s8;s18;;;s10d19;s18;d24;s14s17s25;s15s20;d20;s16s21;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s27;/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;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;-1.3389,5.8406,0;-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;4.341,-.4975,0;-.36,6.0454,0;-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;-1.2365,5.3512,0;-1.4413,6.33,0;-1.8283,5.7382,0;-2.9707,4.0011,0;-3.9707,4.0026,0;-3.4699,4.5018,0;2.6037,-.9989,0;

Duplicates CHEMBL5190993

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190993.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190993.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190993.sdf

Formula	C₂₂H₁₇N₅O₃
MW	399.41
InChIKey	APHDJDYJHFHEPA-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	3.3412
PSA	94.92
MR	113.207
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.70578
PM7_Total_Energy_ev	-4745.79049
PM7_Electronic_Energy_ev	-38635.8993
PM7_Dipole_Debye	9.70129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	-1.369
PM7_COSMO_Area_square_ang	396.65
PM7_COSMO_Volue_cubic_ang	445.1
PM7_Electron_Affinity_ev	1.369
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	7.681
PM7_Global_Hardness_ev	3.8405
PM7_Global_Softness_ev	0.2603827626611118
PM7_Chemical_Potential_ev	-5.2095
PM7_Electronigativity_ev	5.2095
PM7_Back_Donation_Energy_ev	-0.960125
PM7_Electrophilicity_ev	3.533249609425856
OPENEYE_Name	1-(4-methoxyphenyl)-8-(6-methoxy-3-pyridyl)-5~{H}-triazolo[4,5-c]quinolin-4-one
SMILES	c1cc2c(cc1c3ccc(nc3)OC)c4c(c(=O)[nH]2)nnn4c5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)n1nnc2c1c1cc(ccc1[nH]c2=O)c1ccc(nc1)OC
InChI	1/C22H17N5O3/c1-29-16-7-5-15(6-8-16)27-21-17-11-13(14-4-10-19(30-2)23-12-14)3-9-18(17)24-22(28)20(21)25-26-27/h3-12H,1-2H3,(H,24,28)/f/h24H
InChI_3D	1S/C22H17N5O3/c1-29-16-7-5-15(6-8-16)27-21-17-11-13(14-4-10-19(30-2)23-12-14)3-9-18(17)24-22(28)20(21)25-26-27/h3-12H,1-2H3,(H,24,28)
AuxInfo	1/1/N:21,22,1,2,3,4,6,7,5,8,9,10,11,12,14,16,13,15,19,18,17,20,23,27,24,25,26,28,29,30/E:(5,6)(7,8)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHH/rB:;;;d1;d3;s4;d2;;;s1d9;s2d10s11;s9;s3d4;s5d13;s6d7;s13;d17;s8;s18;;;s10d19;s18;d24;s14s17s25;s15s20;d20;s16s21;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s27;/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;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;-1.3389,5.8406,0;-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;4.341,-.4975,0;-.36,6.0454,0;-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;-1.2365,5.3512,0;-1.4413,6.33,0;-1.8283,5.7382,0;-2.9707,4.0011,0;-3.9707,4.0026,0;-3.4699,4.5018,0;2.6037,-.9989,0;
Duplicates	CHEMBL5190993
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190993.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190993.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190993.sdf