CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195413 (2538130)

Formula C₂₂H₁₆N₆

MW 364.41

InChIKey CEUAZISAZKTHGD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 4.0677

PSA 80.24

MR 107.599

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.52083

PM7_Total_Energy_ev -4032.27026

PM7_Electronic_Energy_ev -33277.63481

PM7_Dipole_Debye 3.30988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.323

PM7_LUMO_Energy_ev -1.426

PM7_COSMO_Area_square_ang 370.86

PM7_COSMO_Volue_cubic_ang 430.61

PM7_Electron_Affinity_ev 1.426

PM7_Ionization_Energy_ev 8.323

PM7_Energy_Gap_ev 6.897

PM7_Global_Hardness_ev 3.4485

PM7_Global_Softness_ev 0.2899811512251704

PM7_Chemical_Potential_ev -4.8745

PM7_Electronigativity_ev 4.8745

PM7_Back_Donation_Energy_ev -0.862125

PM7_Electrophilicity_ev 3.445084855734377

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

SMILES c1ccc(cc1)c2c(nc(nn2)Cc3c[nH]c4c3cccc4)c5ncccn5

Canonical_SMILES c1cnc(nc1)c1nc(nnc1c1ccccc1)Cc1c[nH]c2c1cccc2

InChI 1/C22H16N6/c1-2-7-15(8-3-1)20-21(22-23-11-6-12-24-22)26-19(27-28-20)13-16-14-25-18-10-5-4-9-17(16)18/h1-12,14,25H,13H2

InChI_3D 1S/C22H16N6/c1-2-7-15(8-3-1)20-21(22-23-11-6-12-24-22)26-19(27-28-20)13-16-14-25-18-10-5-4-9-17(16)18/h1-12,14,25H,13H2

AuxInfo 1/0/N:1,3,4,2,5,10,7,8,6,9,11,12,22,13,15,16,14,17,21,18,19,20,23,24,28,25,27,26/E:(2,3)(7,8)(11,12)(23,24)/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d10;s10;;d6;d7s8;d13s14;d9s14;s15;d18;s19;;s16s21;s11d20;d12s20;s19d21;s18;s21d26;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s28;/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;.868,1.5138,0;7.5456,-3.9815,0;6.8773,-4.7323,0;7.2285,-3.0331,0;3.2858,.5023,0;1.736,-.0012,0;4.4792,-5.7837,0;2.6938,-.3125,0;1.736,1.0058,0;3.9312,-4.1217,0;4.6027,-3.3738,0;5.5815,-3.5789,0;3.3117,-2.2146,0;3.0028,-1.2636,0;5.892,-4.5347,0;6.2497,-2.8281,0;4.2896,-2.424,0;2.9465,-3.9199,0;2.6402,-2.9626,0;2.6938,1.3169,0;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;.868,2.0138,0;8.0354,-4.082,0;7.0359,-5.2065,0;7.5609,-2.6596,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;

Duplicates CHEMBL5195413

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195413.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195413.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195413.sdf

Formula	C₂₂H₁₆N₆
MW	364.41
InChIKey	CEUAZISAZKTHGD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	4.0677
PSA	80.24
MR	107.599
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.52083
PM7_Total_Energy_ev	-4032.27026
PM7_Electronic_Energy_ev	-33277.63481
PM7_Dipole_Debye	3.30988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.323
PM7_LUMO_Energy_ev	-1.426
PM7_COSMO_Area_square_ang	370.86
PM7_COSMO_Volue_cubic_ang	430.61
PM7_Electron_Affinity_ev	1.426
PM7_Ionization_Energy_ev	8.323
PM7_Energy_Gap_ev	6.897
PM7_Global_Hardness_ev	3.4485
PM7_Global_Softness_ev	0.2899811512251704
PM7_Chemical_Potential_ev	-4.8745
PM7_Electronigativity_ev	4.8745
PM7_Back_Donation_Energy_ev	-0.862125
PM7_Electrophilicity_ev	3.445084855734377
OPENEYE_Name	3-[(6-phenyl-5-pyrimidin-2-yl-1,2,4-triazin-3-yl)methyl]-1~{H}-indole
SMILES	c1ccc(cc1)c2c(nc(nn2)Cc3c[nH]c4c3cccc4)c5ncccn5
Canonical_SMILES	c1cnc(nc1)c1nc(nnc1c1ccccc1)Cc1c[nH]c2c1cccc2
InChI	1/C22H16N6/c1-2-7-15(8-3-1)20-21(22-23-11-6-12-24-22)26-19(27-28-20)13-16-14-25-18-10-5-4-9-17(16)18/h1-12,14,25H,13H2
InChI_3D	1S/C22H16N6/c1-2-7-15(8-3-1)20-21(22-23-11-6-12-24-22)26-19(27-28-20)13-16-14-25-18-10-5-4-9-17(16)18/h1-12,14,25H,13H2
AuxInfo	1/0/N:1,3,4,2,5,10,7,8,6,9,11,12,22,13,15,16,14,17,21,18,19,20,23,24,28,25,27,26/E:(2,3)(7,8)(11,12)(23,24)/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d10;s10;;d6;d7s8;d13s14;d9s14;s15;d18;s19;;s16s21;s11d20;d12s20;s19d21;s18;s21d26;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s28;/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;.868,1.5138,0;7.5456,-3.9815,0;6.8773,-4.7323,0;7.2285,-3.0331,0;3.2858,.5023,0;1.736,-.0012,0;4.4792,-5.7837,0;2.6938,-.3125,0;1.736,1.0058,0;3.9312,-4.1217,0;4.6027,-3.3738,0;5.5815,-3.5789,0;3.3117,-2.2146,0;3.0028,-1.2636,0;5.892,-4.5347,0;6.2497,-2.8281,0;4.2896,-2.424,0;2.9465,-3.9199,0;2.6402,-2.9626,0;2.6938,1.3169,0;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;.868,2.0138,0;8.0354,-4.082,0;7.0359,-5.2065,0;7.5609,-2.6596,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;
Duplicates	CHEMBL5195413
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195413.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195413.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195413.sdf