CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190197_p0 (2532373)

Formula C₂₆H₂₅N₇O₂

MW 467.53

InChIKey RGZWZLAMEWKESH-LBOYIXSDNA-N

Entry_Date 2023-09-01

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 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 3.0873

PSA 92.17

MR 142.975

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.77378

PM7_Total_Energy_ev -5422.07628

PM7_Electronic_Energy_ev -49599.98736

PM7_Dipole_Debye 10.23897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.455

PM7_LUMO_Energy_ev -1.238

PM7_COSMO_Area_square_ang 468.88

PM7_COSMO_Volue_cubic_ang 546.21

PM7_Electron_Affinity_ev 1.238

PM7_Ionization_Energy_ev 8.455

PM7_Energy_Gap_ev 7.217

PM7_Global_Hardness_ev 3.6085

PM7_Global_Softness_ev 0.2771234585007621

PM7_Chemical_Potential_ev -4.8465

PM7_Electronigativity_ev 4.8465

PM7_Back_Donation_Energy_ev -0.902125

PM7_Electrophilicity_ev 3.254615802965221

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

SMILES c1cc2c(cc1c3ccc(nc3)OC)c4c(c(=O)[nH]2)nnn4c5ccc(cc5)N6CCN(CC6)C

Canonical_SMILES COc1ccc(cn1)c1ccc2c(c1)c1c(c(=O)[nH]2)nnn1c1ccc(cc1)N1CCN(CC1)C

InChI 1/C26H25N7O2/c1-31-11-13-32(14-12-31)19-5-7-20(8-6-19)33-25-21-15-17(18-4-10-23(35-2)27-16-18)3-9-22(21)28-26(34)24(25)29-30-33/h3-10,15-16H,11-14H2,1-2H3,(H,28,34)/f/h28H

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

AuxInfo 1/1/N:25,26,1,2,6,7,3,4,5,8,23,24,21,22,9,10,11,12,15,14,13,16,19,18,17,20,27,31,28,29,33,32,30,34,35/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d3;s4;d2;;;s1d9;s2d10s11;s9;s3d4;s6d7;s5d13;s13;d17;s8;s18;;;s21;s22;;;s10d19;s18;d28;s14s17s29;s16s20;s15s21s22;s23s24s25;d20;s19s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;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;-1.3383,5.8379,0;-.0454,6.9946,0;-2.0084,6.587,0;-.7155,7.7437,0;-2.3671,8.2888,0;-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;-.36,6.0454,0;-1.7004,7.5435,0;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;-1.1516,5.374,0;-1.7629,5.5739,0;.2641,7.3873,0;.3949,6.7576,0;-2.3168,6.1933,0;-2.4501,6.8214,0;-.8996,8.2086,0;-.2902,8.0064,0;-1.9945,8.6222,0;-2.7398,7.9554,0;-2.7005,8.6614,0;-2.9707,4.0011,0;-3.9707,4.0026,0;-3.4699,4.5018,0;2.6037,-.9989,0;

Duplicates CHEMBL5190197_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190197_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190197_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190197_p0.sdf

Formula	C₂₆H₂₅N₇O₂
MW	467.53
InChIKey	RGZWZLAMEWKESH-LBOYIXSDNA-N
Entry_Date	2023-09-01
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	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	3.0873
PSA	92.17
MR	142.975
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.77378
PM7_Total_Energy_ev	-5422.07628
PM7_Electronic_Energy_ev	-49599.98736
PM7_Dipole_Debye	10.23897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.455
PM7_LUMO_Energy_ev	-1.238
PM7_COSMO_Area_square_ang	468.88
PM7_COSMO_Volue_cubic_ang	546.21
PM7_Electron_Affinity_ev	1.238
PM7_Ionization_Energy_ev	8.455
PM7_Energy_Gap_ev	7.217
PM7_Global_Hardness_ev	3.6085
PM7_Global_Softness_ev	0.2771234585007621
PM7_Chemical_Potential_ev	-4.8465
PM7_Electronigativity_ev	4.8465
PM7_Back_Donation_Energy_ev	-0.902125
PM7_Electrophilicity_ev	3.254615802965221
OPENEYE_Name	8-(6-methoxy-3-pyridyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-5~{H}-triazolo[4,5-c]quinolin-4-one
SMILES	c1cc2c(cc1c3ccc(nc3)OC)c4c(c(=O)[nH]2)nnn4c5ccc(cc5)N6CCN(CC6)C
Canonical_SMILES	COc1ccc(cn1)c1ccc2c(c1)c1c(c(=O)[nH]2)nnn1c1ccc(cc1)N1CCN(CC1)C
InChI	1/C26H25N7O2/c1-31-11-13-32(14-12-31)19-5-7-20(8-6-19)33-25-21-15-17(18-4-10-23(35-2)27-16-18)3-9-22(21)28-26(34)24(25)29-30-33/h3-10,15-16H,11-14H2,1-2H3,(H,28,34)/f/h28H
InChI_3D	1S/C26H25N7O2/c1-31-11-13-32(14-12-31)19-5-7-20(8-6-19)33-25-21-15-17(18-4-10-23(35-2)27-16-18)3-9-22(21)28-26(34)24(25)29-30-33/h3-10,15-16H,11-14H2,1-2H3,(H,28,34)
AuxInfo	1/1/N:25,26,1,2,6,7,3,4,5,8,23,24,21,22,9,10,11,12,15,14,13,16,19,18,17,20,27,31,28,29,33,32,30,34,35/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d3;s4;d2;;;s1d9;s2d10s11;s9;s3d4;s6d7;s5d13;s13;d17;s8;s18;;;s21;s22;;;s10d19;s18;d28;s14s17s29;s16s20;s15s21s22;s23s24s25;d20;s19s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;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;-1.3383,5.8379,0;-.0454,6.9946,0;-2.0084,6.587,0;-.7155,7.7437,0;-2.3671,8.2888,0;-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;-.36,6.0454,0;-1.7004,7.5435,0;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;-1.1516,5.374,0;-1.7629,5.5739,0;.2641,7.3873,0;.3949,6.7576,0;-2.3168,6.1933,0;-2.4501,6.8214,0;-.8996,8.2086,0;-.2902,8.0064,0;-1.9945,8.6222,0;-2.7398,7.9554,0;-2.7005,8.6614,0;-2.9707,4.0011,0;-3.9707,4.0026,0;-3.4699,4.5018,0;2.6037,-.9989,0;
Duplicates	CHEMBL5190197_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190197_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190197_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190197_p0.sdf