CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198439_p0_t1 (2541365)

Formula C₁₃H₁₇N₄O₂

MW 261.3

InChIKey QEJJUPQIUCLBNC-FTUAONTQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.13

logP 0.283

PSA 94.65

MR 72.6515

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.31666

PM7_Total_Energy_ev -3154.32242

PM7_Electronic_Energy_ev -20683.22285

PM7_Dipole_Debye 7.77966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.308

PM7_LUMO_Energy_ev -3.909

PM7_COSMO_Area_square_ang 296.15

PM7_COSMO_Volue_cubic_ang 316.39

PM7_Electron_Affinity_ev 3.909

PM7_Ionization_Energy_ev 11.308

PM7_Energy_Gap_ev 7.399

PM7_Global_Hardness_ev 3.6995

PM7_Global_Softness_ev 0.27030679821597514

PM7_Chemical_Potential_ev -7.6085

PM7_Electronigativity_ev 7.6085

PM7_Back_Donation_Energy_ev -0.924875

PM7_Electrophilicity_ev 7.8239319164752

OPENEYE_Name [(1~{R})-1-(1~{H}-imidazol-5-ylmethyl)-2-(4-methoxyanilino)-2-oxo-ethyl]ammonium

SMILES c1cc(ccc1NC(=O)C(Cc2cnc[nH]2)[NH3+])OC

Canonical_SMILES COc1ccc(cc1)NC(=O)[C@@H](Cc1cnc[nH]1)[NH3+]

InChI 1/C13H16N4O2/c1-19-11-4-2-9(3-5-11)17-13(18)12(14)6-10-7-15-8-16-10/h2-5,7-8,12H,6,14H2,1H3,(H,15,16)(H,17,18)/p+1/fC13H17N4O2/h14,16-17H/q+1

InChI_3D 1S/C13H16N4O2/c1-19-11-4-2-9(3-5-11)17-13(18)12(14)6-10-7-15-8-16-10/h2-5,7-8,12H,6,14H2,1H3,(H,15,16)(H,17,18)/p+1/t12-/m1/s1

AuxInfo 1/1/N:11,1,2,3,4,12,5,6,7,9,8,13,10,17,14,15,16,18,19/E:(2,3)(4,5)/F:m/E:m/rA:36cCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;;s9;s10s12;s5d6;s6s9;s7s10;s13;d10;s8s11;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s13;s15;s16;s17;s17;s17;/rC:-2.9326,4.9554,0;-1.2823,4.4199,0;-2.6223,5.9115,0;-.972,5.376,0;;1.3131,.9519,0;-2.261,4.2144,0;-1.6405,6.1267,0;-.3065,.9519,0;-1.9002,2.5204,0;-2.0012,7.8207,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-2.5696,3.2633,0;-3.16,1.8779,0;-.9221,2.7287,0;-1.3318,7.0779,0;-3.4214,4.8505,0;-.9481,4.048,0;-2.9581,6.282,0;-.4827,5.4787,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.3727,7.486,0;-1.6298,8.1555,0;-2.3359,8.1922,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;.4999,2.0426,0;-3.0587,3.1591,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;

Duplicates CHEMBL5198439_p0_t1;CHEMBL5198439_p7_t1;CHEMBL5201850_p0_t1;CHEMBL5201850_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198439_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198439_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198439_p0_t1.sdf

Formula	C₁₃H₁₇N₄O₂
MW	261.3
InChIKey	QEJJUPQIUCLBNC-FTUAONTQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.13
logP	0.283
PSA	94.65
MR	72.6515
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.31666
PM7_Total_Energy_ev	-3154.32242
PM7_Electronic_Energy_ev	-20683.22285
PM7_Dipole_Debye	7.77966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.308
PM7_LUMO_Energy_ev	-3.909
PM7_COSMO_Area_square_ang	296.15
PM7_COSMO_Volue_cubic_ang	316.39
PM7_Electron_Affinity_ev	3.909
PM7_Ionization_Energy_ev	11.308
PM7_Energy_Gap_ev	7.399
PM7_Global_Hardness_ev	3.6995
PM7_Global_Softness_ev	0.27030679821597514
PM7_Chemical_Potential_ev	-7.6085
PM7_Electronigativity_ev	7.6085
PM7_Back_Donation_Energy_ev	-0.924875
PM7_Electrophilicity_ev	7.8239319164752
OPENEYE_Name	[(1~{R})-1-(1~{H}-imidazol-5-ylmethyl)-2-(4-methoxyanilino)-2-oxo-ethyl]ammonium
SMILES	c1cc(ccc1NC(=O)C(Cc2cnc[nH]2)[NH3+])OC
Canonical_SMILES	COc1ccc(cc1)NC(=O)[C@@H](Cc1cnc[nH]1)[NH3+]
InChI	1/C13H16N4O2/c1-19-11-4-2-9(3-5-11)17-13(18)12(14)6-10-7-15-8-16-10/h2-5,7-8,12H,6,14H2,1H3,(H,15,16)(H,17,18)/p+1/fC13H17N4O2/h14,16-17H/q+1
InChI_3D	1S/C13H16N4O2/c1-19-11-4-2-9(3-5-11)17-13(18)12(14)6-10-7-15-8-16-10/h2-5,7-8,12H,6,14H2,1H3,(H,15,16)(H,17,18)/p+1/t12-/m1/s1
AuxInfo	1/1/N:11,1,2,3,4,12,5,6,7,9,8,13,10,17,14,15,16,18,19/E:(2,3)(4,5)/F:m/E:m/rA:36cCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;;s9;s10s12;s5d6;s6s9;s7s10;s13;d10;s8s11;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s13;s15;s16;s17;s17;s17;/rC:-2.9326,4.9554,0;-1.2823,4.4199,0;-2.6223,5.9115,0;-.972,5.376,0;;1.3131,.9519,0;-2.261,4.2144,0;-1.6405,6.1267,0;-.3065,.9519,0;-1.9002,2.5204,0;-2.0012,7.8207,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-2.5696,3.2633,0;-3.16,1.8779,0;-.9221,2.7287,0;-1.3318,7.0779,0;-3.4214,4.8505,0;-.9481,4.048,0;-2.9581,6.282,0;-.4827,5.4787,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.3727,7.486,0;-1.6298,8.1555,0;-2.3359,8.1922,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;.4999,2.0426,0;-3.0587,3.1591,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;
Duplicates	CHEMBL5198439_p0_t1;CHEMBL5198439_p7_t1;CHEMBL5201850_p0_t1;CHEMBL5201850_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198439_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198439_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198439_p0_t1.sdf