CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190304 (2532504)

Formula C₁₇H₁₈N₆O₂

MW 338.37

InChIKey RDZSVNHRKCBJAG-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 1.9877

PSA 108.81

MR 91.3049

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.51508

PM7_Total_Energy_ev -4037.36521

PM7_Electronic_Energy_ev -32157.08171

PM7_Dipole_Debye 4.31431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.834

PM7_LUMO_Energy_ev -0.763

PM7_COSMO_Area_square_ang 329.13

PM7_COSMO_Volue_cubic_ang 414.86

PM7_Electron_Affinity_ev 0.763

PM7_Ionization_Energy_ev 9.834

PM7_Energy_Gap_ev 9.071

PM7_Global_Hardness_ev 4.5355

PM7_Global_Softness_ev 0.22048285745783266

PM7_Chemical_Potential_ev -5.2985

PM7_Electronigativity_ev 5.2985

PM7_Back_Donation_Energy_ev -1.133875

PM7_Electrophilicity_ev 3.0949291423216847

OPENEYE_Name 2-[1-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]triazol-4-yl]ethyl benzoate

SMILES c1ccc(cc1)C(=O)OCCc2cn(nn2)Cc3cnc(nc3N)C

Canonical_SMILES Cc1ncc(c(n1)N)Cn1nnc(c1)CCOC(=O)c1ccccc1

InChI 1/C17H18N6O2/c1-12-19-9-14(16(18)20-12)10-23-11-15(21-22-23)7-8-25-17(24)13-5-3-2-4-6-13/h2-6,9,11H,7-8,10H2,1H3,(H2,18,19,20)/f/h18H2

InChI_3D 1S/C17H18N6O2/c1-12-19-9-14(16(18)20-12)10-23-11-15(21-22-23)7-8-25-17(24)13-5-3-2-4-6-13/h2-6,9,11H,7-8,10H2,1H3,(H2,18,19,20)

AuxInfo 1/1/N:14,1,2,3,4,5,16,17,6,15,7,12,8,9,10,11,13,23,18,20,19,21,22,24,25/E:(3,4)(5,6)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7;s9;;s8;s12;s9;s10;s16;s6d12;s10;d11s12;d19;s7s15s21;s11;d13;s13s17;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s23;s23;/rC:-9.8826,-1.5109,0;-9.2959,-.7011,0;-9.4798,-2.4263,0;-8.2964,-.8076,0;-8.4803,-2.5328,0;0,1.0051,0;-2.6459,-.5985,0;-7.8835,-1.724,0;;-3.317,-1.3398,0;.8674,-.4976,0;1.7348,1.0051,0;-6.8891,-1.83,0;2.6023,1.5026,0;-.8653,-.5012,0;-4.3114,-1.2338,0;-5.3058,-1.1278,0;.8674,1.5126,0;-2.8164,-2.2072,0;1.7348,0,0;-1.8362,-2.0014,0;-1.7307,-1.0024,0;.8674,-1.4976,0;-6.4837,-2.7441,0;-6.3002,-1.0218,0;-10.3797,-1.458,0;-9.4993,-.2443,0;-9.7749,-2.8299,0;-8.0031,-.4026,0;-8.2789,-2.9905,0;-.4337,1.2538,0;-2.75,-.1095,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-.6147,-.9339,0;-1.1159,-.0685,0;-4.3644,-1.731,0;-4.2584,-.7366,0;-5.3588,-1.625,0;-5.2528,-.6306,0;1.3004,-1.7476,0;.4344,-1.7476,0;

Duplicates CHEMBL5190304

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190304.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190304.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190304.sdf

Formula	C₁₇H₁₈N₆O₂
MW	338.37
InChIKey	RDZSVNHRKCBJAG-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	1.9877
PSA	108.81
MR	91.3049
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.51508
PM7_Total_Energy_ev	-4037.36521
PM7_Electronic_Energy_ev	-32157.08171
PM7_Dipole_Debye	4.31431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.834
PM7_LUMO_Energy_ev	-0.763
PM7_COSMO_Area_square_ang	329.13
PM7_COSMO_Volue_cubic_ang	414.86
PM7_Electron_Affinity_ev	0.763
PM7_Ionization_Energy_ev	9.834
PM7_Energy_Gap_ev	9.071
PM7_Global_Hardness_ev	4.5355
PM7_Global_Softness_ev	0.22048285745783266
PM7_Chemical_Potential_ev	-5.2985
PM7_Electronigativity_ev	5.2985
PM7_Back_Donation_Energy_ev	-1.133875
PM7_Electrophilicity_ev	3.0949291423216847
OPENEYE_Name	2-[1-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]triazol-4-yl]ethyl benzoate
SMILES	c1ccc(cc1)C(=O)OCCc2cn(nn2)Cc3cnc(nc3N)C
Canonical_SMILES	Cc1ncc(c(n1)N)Cn1nnc(c1)CCOC(=O)c1ccccc1
InChI	1/C17H18N6O2/c1-12-19-9-14(16(18)20-12)10-23-11-15(21-22-23)7-8-25-17(24)13-5-3-2-4-6-13/h2-6,9,11H,7-8,10H2,1H3,(H2,18,19,20)/f/h18H2
InChI_3D	1S/C17H18N6O2/c1-12-19-9-14(16(18)20-12)10-23-11-15(21-22-23)7-8-25-17(24)13-5-3-2-4-6-13/h2-6,9,11H,7-8,10H2,1H3,(H2,18,19,20)
AuxInfo	1/1/N:14,1,2,3,4,5,16,17,6,15,7,12,8,9,10,11,13,23,18,20,19,21,22,24,25/E:(3,4)(5,6)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7;s9;;s8;s12;s9;s10;s16;s6d12;s10;d11s12;d19;s7s15s21;s11;d13;s13s17;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s23;s23;/rC:-9.8826,-1.5109,0;-9.2959,-.7011,0;-9.4798,-2.4263,0;-8.2964,-.8076,0;-8.4803,-2.5328,0;0,1.0051,0;-2.6459,-.5985,0;-7.8835,-1.724,0;;-3.317,-1.3398,0;.8674,-.4976,0;1.7348,1.0051,0;-6.8891,-1.83,0;2.6023,1.5026,0;-.8653,-.5012,0;-4.3114,-1.2338,0;-5.3058,-1.1278,0;.8674,1.5126,0;-2.8164,-2.2072,0;1.7348,0,0;-1.8362,-2.0014,0;-1.7307,-1.0024,0;.8674,-1.4976,0;-6.4837,-2.7441,0;-6.3002,-1.0218,0;-10.3797,-1.458,0;-9.4993,-.2443,0;-9.7749,-2.8299,0;-8.0031,-.4026,0;-8.2789,-2.9905,0;-.4337,1.2538,0;-2.75,-.1095,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-.6147,-.9339,0;-1.1159,-.0685,0;-4.3644,-1.731,0;-4.2584,-.7366,0;-5.3588,-1.625,0;-5.2528,-.6306,0;1.3004,-1.7476,0;.4344,-1.7476,0;
Duplicates	CHEMBL5190304
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190304.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190304.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190304.sdf