CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196547 (2539349)

Formula C₂₆H₂₀N₄O₂

MW 420.47

InChIKey SCBNOILCEWFLFJ-UHFFFAOYNA-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 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.28

logP 5.0643

PSA 80.76

MR 123.288

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.34761

PM7_Total_Energy_ev -4796.54459

PM7_Electronic_Energy_ev -41339.9787

PM7_Dipole_Debye 2.90552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.429

PM7_LUMO_Energy_ev -1.346

PM7_COSMO_Area_square_ang 428.17

PM7_COSMO_Volue_cubic_ang 496.55

PM7_Electron_Affinity_ev 1.346

PM7_Ionization_Energy_ev 8.429

PM7_Energy_Gap_ev 7.083

PM7_Global_Hardness_ev 3.5415

PM7_Global_Softness_ev 0.2823662289990117

PM7_Chemical_Potential_ev -4.8875

PM7_Electronigativity_ev 4.8875

PM7_Back_Donation_Energy_ev -0.885375

PM7_Electrophilicity_ev 3.3725337074685866

OPENEYE_Name methyl 4-[3-(1~{H}-indol-3-ylmethyl)-6-phenyl-1,2,4-triazin-5-yl]benzoate

SMILES c1ccc(cc1)c2c(nc(nn2)Cc3c[nH]c4c3cccc4)c5ccc(cc5)C(=O)OC

Canonical_SMILES COC(=O)c1ccc(cc1)c1nc(nnc1c1ccccc1)Cc1c[nH]c2c1cccc2

InChI 1/C26H20N4O2/c1-32-26(31)19-13-11-18(12-14-19)24-25(17-7-3-2-4-8-17)30-29-23(28-24)15-20-16-27-22-10-6-5-9-21(20)22/h2-14,16,27H,15H2,1H3

InChI_3D 1S/C26H20N4O2/c1-32-26(31)19-13-11-18(12-14-19)24-25(17-7-3-2-4-8-17)30-29-23(28-24)15-20-16-27-22-10-6-5-9-21(20)22/h2-14,16,27H,15H2,1H3

AuxInfo 1/0/N:25,1,3,4,2,5,7,8,6,13,9,10,11,12,26,14,16,17,18,19,15,20,23,21,22,24,30,27,29,28,31,32/E:(3,4)(7,8)(11,12)(13,14)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;;d6;d7s8;s9d10;s11d12;d14s15;d13s15;s17;s16d21;;s18;;s19s23;s21d23;s22;s23d28;s14s20;d24;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s30;/rC:5.1087,-7.693,0;;4.1291,-7.4922,0;5.7768,-6.9489,0;0,1.0058,0;.868,-.4978,0;3.8143,-6.5375,0;5.462,-5.9942,0;5.8904,-4.53,0;6.2463,-2.8319,0;6.8743,-4.7362,0;7.2301,-3.0381,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;4.4792,-5.7837,0;5.5815,-3.5789,0;7.5491,-3.9913,0;2.6938,-.3125,0;1.736,1.0058,0;4.6027,-3.3738,0;3.9312,-4.1217,0;3.3117,-2.2146,0;8.5278,-4.1964,0;9.8183,-5.3517,0;3.0028,-1.2636,0;4.2896,-2.424,0;2.9465,-3.9199,0;2.6402,-2.9626,0;2.6938,1.3169,0;9.1949,-3.4513,0;8.8396,-5.1466,0;5.2653,-8.1678,0;-.4327,-.2506,0;3.7967,-7.8657,0;6.2662,-7.0514,0;-.4337,1.2545,0;.8677,-.9978,0;3.3245,-6.4372,0;5.7961,-5.6222,0;5.5564,-4.902,0;6.0898,-2.357,0;7.0287,-5.2117,0;7.5626,-2.6646,0;.868,2.0138,0;3.7858,.5023,0;9.7158,-5.841,0;9.9209,-4.8623,0;10.3077,-5.4542,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;

Duplicates CHEMBL5196547

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196547.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196547.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196547.sdf

Formula	C₂₆H₂₀N₄O₂
MW	420.47
InChIKey	SCBNOILCEWFLFJ-UHFFFAOYNA-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	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.28
logP	5.0643
PSA	80.76
MR	123.288
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.34761
PM7_Total_Energy_ev	-4796.54459
PM7_Electronic_Energy_ev	-41339.9787
PM7_Dipole_Debye	2.90552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.429
PM7_LUMO_Energy_ev	-1.346
PM7_COSMO_Area_square_ang	428.17
PM7_COSMO_Volue_cubic_ang	496.55
PM7_Electron_Affinity_ev	1.346
PM7_Ionization_Energy_ev	8.429
PM7_Energy_Gap_ev	7.083
PM7_Global_Hardness_ev	3.5415
PM7_Global_Softness_ev	0.2823662289990117
PM7_Chemical_Potential_ev	-4.8875
PM7_Electronigativity_ev	4.8875
PM7_Back_Donation_Energy_ev	-0.885375
PM7_Electrophilicity_ev	3.3725337074685866
OPENEYE_Name	methyl 4-[3-(1~{H}-indol-3-ylmethyl)-6-phenyl-1,2,4-triazin-5-yl]benzoate
SMILES	c1ccc(cc1)c2c(nc(nn2)Cc3c[nH]c4c3cccc4)c5ccc(cc5)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc(cc1)c1nc(nnc1c1ccccc1)Cc1c[nH]c2c1cccc2
InChI	1/C26H20N4O2/c1-32-26(31)19-13-11-18(12-14-19)24-25(17-7-3-2-4-8-17)30-29-23(28-24)15-20-16-27-22-10-6-5-9-21(20)22/h2-14,16,27H,15H2,1H3
InChI_3D	1S/C26H20N4O2/c1-32-26(31)19-13-11-18(12-14-19)24-25(17-7-3-2-4-8-17)30-29-23(28-24)15-20-16-27-22-10-6-5-9-21(20)22/h2-14,16,27H,15H2,1H3
AuxInfo	1/0/N:25,1,3,4,2,5,7,8,6,13,9,10,11,12,26,14,16,17,18,19,15,20,23,21,22,24,30,27,29,28,31,32/E:(3,4)(7,8)(11,12)(13,14)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;;d6;d7s8;s9d10;s11d12;d14s15;d13s15;s17;s16d21;;s18;;s19s23;s21d23;s22;s23d28;s14s20;d24;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s30;/rC:5.1087,-7.693,0;;4.1291,-7.4922,0;5.7768,-6.9489,0;0,1.0058,0;.868,-.4978,0;3.8143,-6.5375,0;5.462,-5.9942,0;5.8904,-4.53,0;6.2463,-2.8319,0;6.8743,-4.7362,0;7.2301,-3.0381,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;4.4792,-5.7837,0;5.5815,-3.5789,0;7.5491,-3.9913,0;2.6938,-.3125,0;1.736,1.0058,0;4.6027,-3.3738,0;3.9312,-4.1217,0;3.3117,-2.2146,0;8.5278,-4.1964,0;9.8183,-5.3517,0;3.0028,-1.2636,0;4.2896,-2.424,0;2.9465,-3.9199,0;2.6402,-2.9626,0;2.6938,1.3169,0;9.1949,-3.4513,0;8.8396,-5.1466,0;5.2653,-8.1678,0;-.4327,-.2506,0;3.7967,-7.8657,0;6.2662,-7.0514,0;-.4337,1.2545,0;.8677,-.9978,0;3.3245,-6.4372,0;5.7961,-5.6222,0;5.5564,-4.902,0;6.0898,-2.357,0;7.0287,-5.2117,0;7.5626,-2.6646,0;.868,2.0138,0;3.7858,.5023,0;9.7158,-5.841,0;9.9209,-4.8623,0;10.3077,-5.4542,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;
Duplicates	CHEMBL5196547
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196547.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196547.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196547.sdf