CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187543 (2529466)

Formula C₂₅H₂₀N₆O

MW 420.47

InChIKey DLTRXITXEFEXKF-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 4.4232

PSA 96.45

MR 122.8

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.42843

PM7_Total_Energy_ev -4750.87054

PM7_Electronic_Energy_ev -41054.68063

PM7_Dipole_Debye 3.7183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -1.276

PM7_COSMO_Area_square_ang 427.2

PM7_COSMO_Volue_cubic_ang 494.91

PM7_Electron_Affinity_ev 1.276

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 7.536

PM7_Global_Hardness_ev 3.768

PM7_Global_Softness_ev 0.2653927813163482

PM7_Chemical_Potential_ev -5.044

PM7_Electronigativity_ev 5.044

PM7_Back_Donation_Energy_ev -0.942

PM7_Electrophilicity_ev 3.3760530785562635

OPENEYE_Name ~{N}-methyl-4-[5-phenyl-3-(1~{H}-pyrrolo[2,3-c]pyridin-3-ylmethyl)-1,2,4-triazin-6-yl]benzamide

SMILES c1ccc(cc1)c2c(nnc(n2)Cc3c[nH]c4c3ccnc4)c5ccc(cc5)C(=O)NC

Canonical_SMILES CNC(=O)c1ccc(cc1)c1nnc(nc1c1ccccc1)Cc1c[nH]c2c1ccnc2

InChI 1/C25H20N6O/c1-26-25(32)18-9-7-17(8-10-18)24-23(16-5-3-2-4-6-16)29-22(30-31-24)13-19-14-28-21-15-27-12-11-20(19)21/h2-12,14-15,28H,13H2,1H3,(H,26,32)/f/h26H

InChI_3D 1S/C25H20N6O/c1-26-25(32)18-9-7-17(8-10-18)24-23(16-5-3-2-4-6-16)29-22(30-31-24)13-19-14-28-21-15-27-12-11-20(19)21/h2-12,14-15,28H,13H2,1H3,(H,26,32)

AuxInfo 1/1/N:24,1,2,3,4,5,6,7,8,9,10,11,25,13,12,15,16,17,18,14,19,22,20,21,23,31,26,30,27,29,28,32/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;;s10;d4s5;s6d7;s8d9;d13s14;s12d14;s15;s16d20;;s17;;s18s22;s11d12;s20d22;s21;s22d28;s13s19;s23s24;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s30;s31;/rC:8.2835,4.1431,0;7.6187,4.8902,0;7.9744,3.1921,0;6.6348,4.6841,0;6.9906,2.986,0;5.2244,5.2705,0;3.5767,5.814,0;5.5393,6.2251,0;3.8916,6.7686,0;.868,.5079,0;;.868,-1.5037,0;3.2858,-.5036,0;1.736,0,0;6.3158,3.7309,0;4.2447,5.0698,0;4.8744,6.979,0;2.6938,.311,0;1.736,-1.0071,0;4.603,3.3721,0;3.9315,4.1201,0;3.3119,2.2131,0;5.1877,7.9287,0;6.48,9.082,0;3.0028,1.262,0;0,-1.0058,0;4.2898,2.4224,0;2.9468,3.9184,0;2.6404,2.9611,0;2.6938,-1.3184,0;6.1667,8.1323,0;4.5218,8.6748,0;8.7729,4.2457,0;7.7753,5.365,0;8.3084,2.82,0;6.3025,5.0576,0;6.8361,2.5104,0;5.5568,4.897,0;3.0873,5.7115,0;6.0291,6.3255,0;3.5575,7.1407,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;3.7858,-.5036,0;6.9548,8.9253,0;6.0051,9.2386,0;6.6366,9.5568,0;3.4784,1.1075,0;2.5273,1.4166,0;2.8483,-1.7939,0;6.4996,7.7592,0;

Duplicates CHEMBL5187543

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187543.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187543.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187543.sdf

Formula	C₂₅H₂₀N₆O
MW	420.47
InChIKey	DLTRXITXEFEXKF-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	4.4232
PSA	96.45
MR	122.8
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.42843
PM7_Total_Energy_ev	-4750.87054
PM7_Electronic_Energy_ev	-41054.68063
PM7_Dipole_Debye	3.7183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-1.276
PM7_COSMO_Area_square_ang	427.2
PM7_COSMO_Volue_cubic_ang	494.91
PM7_Electron_Affinity_ev	1.276
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	7.536
PM7_Global_Hardness_ev	3.768
PM7_Global_Softness_ev	0.2653927813163482
PM7_Chemical_Potential_ev	-5.044
PM7_Electronigativity_ev	5.044
PM7_Back_Donation_Energy_ev	-0.942
PM7_Electrophilicity_ev	3.3760530785562635
OPENEYE_Name	~{N}-methyl-4-[5-phenyl-3-(1~{H}-pyrrolo[2,3-c]pyridin-3-ylmethyl)-1,2,4-triazin-6-yl]benzamide
SMILES	c1ccc(cc1)c2c(nnc(n2)Cc3c[nH]c4c3ccnc4)c5ccc(cc5)C(=O)NC
Canonical_SMILES	CNC(=O)c1ccc(cc1)c1nnc(nc1c1ccccc1)Cc1c[nH]c2c1ccnc2
InChI	1/C25H20N6O/c1-26-25(32)18-9-7-17(8-10-18)24-23(16-5-3-2-4-6-16)29-22(30-31-24)13-19-14-28-21-15-27-12-11-20(19)21/h2-12,14-15,28H,13H2,1H3,(H,26,32)/f/h26H
InChI_3D	1S/C25H20N6O/c1-26-25(32)18-9-7-17(8-10-18)24-23(16-5-3-2-4-6-16)29-22(30-31-24)13-19-14-28-21-15-27-12-11-20(19)21/h2-12,14-15,28H,13H2,1H3,(H,26,32)
AuxInfo	1/1/N:24,1,2,3,4,5,6,7,8,9,10,11,25,13,12,15,16,17,18,14,19,22,20,21,23,31,26,30,27,29,28,32/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;;s10;d4s5;s6d7;s8d9;d13s14;s12d14;s15;s16d20;;s17;;s18s22;s11d12;s20d22;s21;s22d28;s13s19;s23s24;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s30;s31;/rC:8.2835,4.1431,0;7.6187,4.8902,0;7.9744,3.1921,0;6.6348,4.6841,0;6.9906,2.986,0;5.2244,5.2705,0;3.5767,5.814,0;5.5393,6.2251,0;3.8916,6.7686,0;.868,.5079,0;;.868,-1.5037,0;3.2858,-.5036,0;1.736,0,0;6.3158,3.7309,0;4.2447,5.0698,0;4.8744,6.979,0;2.6938,.311,0;1.736,-1.0071,0;4.603,3.3721,0;3.9315,4.1201,0;3.3119,2.2131,0;5.1877,7.9287,0;6.48,9.082,0;3.0028,1.262,0;0,-1.0058,0;4.2898,2.4224,0;2.9468,3.9184,0;2.6404,2.9611,0;2.6938,-1.3184,0;6.1667,8.1323,0;4.5218,8.6748,0;8.7729,4.2457,0;7.7753,5.365,0;8.3084,2.82,0;6.3025,5.0576,0;6.8361,2.5104,0;5.5568,4.897,0;3.0873,5.7115,0;6.0291,6.3255,0;3.5575,7.1407,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;3.7858,-.5036,0;6.9548,8.9253,0;6.0051,9.2386,0;6.6366,9.5568,0;3.4784,1.1075,0;2.5273,1.4166,0;2.8483,-1.7939,0;6.4996,7.7592,0;
Duplicates	CHEMBL5187543
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187543.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187543.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187543.sdf