CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194322 (2536929)

Formula C₂₆H₂₀N₄O₂

MW 420.47

InChIKey QKYRZOMLQRMQNK-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 77.31764

PM7_Total_Energy_ev -4796.54862

PM7_Electronic_Energy_ev -41022.37252

PM7_Dipole_Debye 2.73411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.432

PM7_LUMO_Energy_ev -1.212

PM7_COSMO_Area_square_ang 427.97

PM7_COSMO_Volue_cubic_ang 496.12

PM7_Electron_Affinity_ev 1.212

PM7_Ionization_Energy_ev 8.432

PM7_Energy_Gap_ev 7.22

PM7_Global_Hardness_ev 3.61

PM7_Global_Softness_ev 0.2770083102493075

PM7_Chemical_Potential_ev -4.822

PM7_Electronigativity_ev 4.822

PM7_Back_Donation_Energy_ev -0.9025

PM7_Electrophilicity_ev 3.2204548476454296

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

SMILES c1ccc(cc1)c2c(nnc(n2)Cc3c[nH]c4c3cccc4)c5ccc(cc5)C(=O)OC

Canonical_SMILES COC(=O)c1ccc(cc1)c1nnc(nc1c1ccccc1)Cc1c[nH]c2c1cccc2

InChI 1/C26H20N4O2/c1-32-26(31)19-13-11-18(12-14-19)25-24(17-7-3-2-4-8-17)28-23(29-30-25)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)25-24(17-7-3-2-4-8-17)28-23(29-30-25)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;s16;s17d21;;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:.424,-6.6983,0;;1.401,-6.9119,0;.1151,-5.7472,0;0,1.0058,0;.868,-.4978,0;2.0758,-6.1669,0;.7899,-5.0021,0;3.5616,-5.8123,0;5.214,-5.2835,0;3.8679,-6.7697,0;5.5204,-6.2409,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.7737,-5.2082,0;4.2362,-5.0741,0;4.8489,-6.9888,0;2.6938,-.3125,0;1.736,1.0058,0;2.9485,-3.9112,0;3.9314,-4.1217,0;3.3117,-2.2146,0;5.3823,-8.6556,0;3.7326,-9.1835,0;3.0028,-1.2636,0;2.6436,-2.9587,0;4.6095,-3.3797,0;4.2947,-2.4251,0;2.6938,1.3169,0;6.3595,-8.8678,0;4.7098,-9.3957,0;.0884,-7.0689,0;-.4327,-.2506,0;1.5534,-7.3881,0;-.3739,-5.6425,0;-.4337,1.2545,0;.8677,-.9978,0;2.5642,-6.2737,0;.6354,-4.5266,0;3.0731,-5.7055,0;5.5497,-4.9129,0;3.5306,-7.1388,0;6.0093,-6.3456,0;.868,2.0138,0;3.7858,.5023,0;3.6265,-9.6721,0;3.8388,-8.6949,0;3.244,-9.0773,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;

Duplicates CHEMBL5194322

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194322.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194322.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194322.sdf

Formula	C₂₆H₂₀N₄O₂
MW	420.47
InChIKey	QKYRZOMLQRMQNK-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	77.31764
PM7_Total_Energy_ev	-4796.54862
PM7_Electronic_Energy_ev	-41022.37252
PM7_Dipole_Debye	2.73411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.432
PM7_LUMO_Energy_ev	-1.212
PM7_COSMO_Area_square_ang	427.97
PM7_COSMO_Volue_cubic_ang	496.12
PM7_Electron_Affinity_ev	1.212
PM7_Ionization_Energy_ev	8.432
PM7_Energy_Gap_ev	7.22
PM7_Global_Hardness_ev	3.61
PM7_Global_Softness_ev	0.2770083102493075
PM7_Chemical_Potential_ev	-4.822
PM7_Electronigativity_ev	4.822
PM7_Back_Donation_Energy_ev	-0.9025
PM7_Electrophilicity_ev	3.2204548476454296
OPENEYE_Name	methyl 4-[3-(1~{H}-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]benzoate
SMILES	c1ccc(cc1)c2c(nnc(n2)Cc3c[nH]c4c3cccc4)c5ccc(cc5)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc(cc1)c1nnc(nc1c1ccccc1)Cc1c[nH]c2c1cccc2
InChI	1/C26H20N4O2/c1-32-26(31)19-13-11-18(12-14-19)25-24(17-7-3-2-4-8-17)28-23(29-30-25)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)25-24(17-7-3-2-4-8-17)28-23(29-30-25)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;s16;s17d21;;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:.424,-6.6983,0;;1.401,-6.9119,0;.1151,-5.7472,0;0,1.0058,0;.868,-.4978,0;2.0758,-6.1669,0;.7899,-5.0021,0;3.5616,-5.8123,0;5.214,-5.2835,0;3.8679,-6.7697,0;5.5204,-6.2409,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.7737,-5.2082,0;4.2362,-5.0741,0;4.8489,-6.9888,0;2.6938,-.3125,0;1.736,1.0058,0;2.9485,-3.9112,0;3.9314,-4.1217,0;3.3117,-2.2146,0;5.3823,-8.6556,0;3.7326,-9.1835,0;3.0028,-1.2636,0;2.6436,-2.9587,0;4.6095,-3.3797,0;4.2947,-2.4251,0;2.6938,1.3169,0;6.3595,-8.8678,0;4.7098,-9.3957,0;.0884,-7.0689,0;-.4327,-.2506,0;1.5534,-7.3881,0;-.3739,-5.6425,0;-.4337,1.2545,0;.8677,-.9978,0;2.5642,-6.2737,0;.6354,-4.5266,0;3.0731,-5.7055,0;5.5497,-4.9129,0;3.5306,-7.1388,0;6.0093,-6.3456,0;.868,2.0138,0;3.7858,.5023,0;3.6265,-9.6721,0;3.8388,-8.6949,0;3.244,-9.0773,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;
Duplicates	CHEMBL5194322
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194322.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194322.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194322.sdf