CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188398 (2530373)

Formula C₂₁H₁₇N₅

MW 339.4

InChIKey YLPXVRBDGXNFQC-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 4.2857

PSA 63.59

MR 102.287

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.74436

PM7_Total_Energy_ev -3737.29756

PM7_Electronic_Energy_ev -29105.91799

PM7_Dipole_Debye 3.97721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev -1.102

PM7_COSMO_Area_square_ang 364.86

PM7_COSMO_Volue_cubic_ang 410.81

PM7_Electron_Affinity_ev 1.102

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 7.946

PM7_Global_Hardness_ev 3.973

PM7_Global_Softness_ev 0.2516989680342311

PM7_Chemical_Potential_ev -5.075

PM7_Electronigativity_ev 5.075

PM7_Back_Donation_Energy_ev -0.99325

PM7_Electrophilicity_ev 3.241332116788321

OPENEYE_Name 5,6-diphenyl-~{N}-(3-pyridylmethyl)-1,2,4-triazin-3-amine

SMILES c1ccc(cc1)c2c(nnc(n2)NCc3cccnc3)c4ccccc4

Canonical_SMILES c1ccc(cc1)c1nc(NCc2cccnc2)nnc1c1ccccc1

InChI 1/C21H17N5/c1-3-9-17(10-4-1)19-20(18-11-5-2-6-12-18)25-26-21(24-19)23-15-16-8-7-13-22-14-16/h1-14H,15H2,(H,23,24,26)/f/h23H

InChI_3D 1S/C21H17N5/c1-3-9-17(10-4-1)19-20(18-11-5-2-6-12-18)25-26-21(24-19)23-15-16-8-7-13-22-14-16/h1-14H,15H2,(H,23,24,26)

AuxInfo 1/1/N:1,2,3,4,5,6,7,12,8,9,10,11,13,14,21,17,15,16,18,19,20,22,26,23,24,25/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;s15;s16d18;;s17;d13s14;s18d20;s19;s20d24;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s26;/rC:6.7235,-4.883,0;2.6025,-6.5206,0;5.8596,-5.3868,0;6.7249,-3.883,0;1.7335,-6.0256,0;3.4685,-6.0205,0;-.8675,.4975,0;4.9884,-4.8855,0;5.8537,-3.3817,0;1.7306,-5.0204,0;3.4656,-5.0153,0;;-.8675,1.5027,0;.8675,1.5027,0;4.981,-3.8804,0;2.5966,-4.5102,0;.8675,.4975,0;3.4641,-3.0076,0;2.5936,-3.5102,0;2.5966,-1.505,0;1.7328,-.0038,0;0,2.0104,0;3.4612,-2.0075,0;1.7202,-3.0127,0;1.7261,-2.0076,0;2.5981,-.505,0;7.1569,-5.1324,0;2.604,-7.0205,0;5.8611,-5.8868,0;7.1579,-3.633,0;1.3016,-6.2775,0;3.9019,-6.2698,0;-1.3001,.2469,0;4.5564,-5.1374,0;5.8544,-2.8817,0;1.2961,-4.773,0;3.8986,-4.7653,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;

Duplicates CHEMBL5188398

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188398.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188398.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188398.sdf

Formula	C₂₁H₁₇N₅
MW	339.4
InChIKey	YLPXVRBDGXNFQC-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	4.2857
PSA	63.59
MR	102.287
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.74436
PM7_Total_Energy_ev	-3737.29756
PM7_Electronic_Energy_ev	-29105.91799
PM7_Dipole_Debye	3.97721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	-1.102
PM7_COSMO_Area_square_ang	364.86
PM7_COSMO_Volue_cubic_ang	410.81
PM7_Electron_Affinity_ev	1.102
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	7.946
PM7_Global_Hardness_ev	3.973
PM7_Global_Softness_ev	0.2516989680342311
PM7_Chemical_Potential_ev	-5.075
PM7_Electronigativity_ev	5.075
PM7_Back_Donation_Energy_ev	-0.99325
PM7_Electrophilicity_ev	3.241332116788321
OPENEYE_Name	5,6-diphenyl-~{N}-(3-pyridylmethyl)-1,2,4-triazin-3-amine
SMILES	c1ccc(cc1)c2c(nnc(n2)NCc3cccnc3)c4ccccc4
Canonical_SMILES	c1ccc(cc1)c1nc(NCc2cccnc2)nnc1c1ccccc1
InChI	1/C21H17N5/c1-3-9-17(10-4-1)19-20(18-11-5-2-6-12-18)25-26-21(24-19)23-15-16-8-7-13-22-14-16/h1-14H,15H2,(H,23,24,26)/f/h23H
InChI_3D	1S/C21H17N5/c1-3-9-17(10-4-1)19-20(18-11-5-2-6-12-18)25-26-21(24-19)23-15-16-8-7-13-22-14-16/h1-14H,15H2,(H,23,24,26)
AuxInfo	1/1/N:1,2,3,4,5,6,7,12,8,9,10,11,13,14,21,17,15,16,18,19,20,22,26,23,24,25/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;s15;s16d18;;s17;d13s14;s18d20;s19;s20d24;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s26;/rC:6.7235,-4.883,0;2.6025,-6.5206,0;5.8596,-5.3868,0;6.7249,-3.883,0;1.7335,-6.0256,0;3.4685,-6.0205,0;-.8675,.4975,0;4.9884,-4.8855,0;5.8537,-3.3817,0;1.7306,-5.0204,0;3.4656,-5.0153,0;;-.8675,1.5027,0;.8675,1.5027,0;4.981,-3.8804,0;2.5966,-4.5102,0;.8675,.4975,0;3.4641,-3.0076,0;2.5936,-3.5102,0;2.5966,-1.505,0;1.7328,-.0038,0;0,2.0104,0;3.4612,-2.0075,0;1.7202,-3.0127,0;1.7261,-2.0076,0;2.5981,-.505,0;7.1569,-5.1324,0;2.604,-7.0205,0;5.8611,-5.8868,0;7.1579,-3.633,0;1.3016,-6.2775,0;3.9019,-6.2698,0;-1.3001,.2469,0;4.5564,-5.1374,0;5.8544,-2.8817,0;1.2961,-4.773,0;3.8986,-4.7653,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;
Duplicates	CHEMBL5188398
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188398.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188398.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188398.sdf