CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198439_p7_t0 (2541366)

Formula C₁₃H₁₇N₄O₂

MW 261.3

InChIKey QEJJUPQIUCLBNC-LHALNEKRNA-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 120.42247

PM7_Total_Energy_ev -3154.59871

PM7_Electronic_Energy_ev -21417.97685

PM7_Dipole_Debye 14.889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.897

PM7_LUMO_Energy_ev -3.546

PM7_COSMO_Area_square_ang 287.21

PM7_COSMO_Volue_cubic_ang 311.27

PM7_Electron_Affinity_ev 3.546

PM7_Ionization_Energy_ev 10.897

PM7_Energy_Gap_ev 7.351

PM7_Global_Hardness_ev 3.6755

PM7_Global_Softness_ev 0.2720718269623181

PM7_Chemical_Potential_ev -7.2215

PM7_Electronigativity_ev 7.2215

PM7_Back_Donation_Energy_ev -0.918875

PM7_Electrophilicity_ev 7.094281356278057

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

SMILES c1cc(ccc1NC(=O)C(Cc2c[nH]cn2)[NH3+])OC

Canonical_SMILES COc1ccc(cc1)NC(=O)[C@@H](Cc1c[nH]cn1)[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/h14-15,17H/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:11,1,2,3,4,12,5,6,7,9,8,13,10,16,15,14,17,18,19/E:(2,3)(4,5)/F:m/E:m/rA:36cCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;;s9;s10s12;d6s9;s5s6;s13;s7s10;d10;s8s11;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s13;s15;s16;s16;s17;s16;/rC:1.5523,-4.3323,0;.5307,-5.7346,0;2.3648,-4.9242,0;1.3431,-6.3265,0;;1.6196,0,0;.6394,-4.7405,0;2.2643,-5.9243,0;.3065,-.9519,0;-.063,-3.1572,0;3.9866,-6.1076,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-.1688,-4.1516,0;.8511,-2.7517,0;3.0725,-6.5132,0;1.6045,-3.835,0;.0733,-5.9367,0;2.8212,-4.7201,0;1.2887,-6.8235,0;-.4756,.1543,0;2.0953,.1539,0;3.7838,-5.6506,0;4.1894,-6.5647,0;4.4436,-5.9049,0;-.6865,-1.4657,0;.1218,-2.0546,0;-1.2753,-2.2739,0;.8064,1.0907,0;-1.8642,-3.0822,0;-1.056,-3.671,0;-.6259,-4.3544,0;-1.7545,-3.7807,0;

Duplicates CHEMBL5198439_p7_t0;CHEMBL5201850_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198439_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198439_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198439_p7_t0.sdf

Formula	C₁₃H₁₇N₄O₂
MW	261.3
InChIKey	QEJJUPQIUCLBNC-LHALNEKRNA-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	120.42247
PM7_Total_Energy_ev	-3154.59871
PM7_Electronic_Energy_ev	-21417.97685
PM7_Dipole_Debye	14.889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.897
PM7_LUMO_Energy_ev	-3.546
PM7_COSMO_Area_square_ang	287.21
PM7_COSMO_Volue_cubic_ang	311.27
PM7_Electron_Affinity_ev	3.546
PM7_Ionization_Energy_ev	10.897
PM7_Energy_Gap_ev	7.351
PM7_Global_Hardness_ev	3.6755
PM7_Global_Softness_ev	0.2720718269623181
PM7_Chemical_Potential_ev	-7.2215
PM7_Electronigativity_ev	7.2215
PM7_Back_Donation_Energy_ev	-0.918875
PM7_Electrophilicity_ev	7.094281356278057
OPENEYE_Name	[(1~{R})-1-(1~{H}-imidazol-4-ylmethyl)-2-(4-methoxyanilino)-2-oxo-ethyl]ammonium
SMILES	c1cc(ccc1NC(=O)C(Cc2c[nH]cn2)[NH3+])OC
Canonical_SMILES	COc1ccc(cc1)NC(=O)[C@@H](Cc1c[nH]cn1)[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/h14-15,17H/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:11,1,2,3,4,12,5,6,7,9,8,13,10,16,15,14,17,18,19/E:(2,3)(4,5)/F:m/E:m/rA:36cCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;;s9;s10s12;d6s9;s5s6;s13;s7s10;d10;s8s11;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s13;s15;s16;s16;s17;s16;/rC:1.5523,-4.3323,0;.5307,-5.7346,0;2.3648,-4.9242,0;1.3431,-6.3265,0;;1.6196,0,0;.6394,-4.7405,0;2.2643,-5.9243,0;.3065,-.9519,0;-.063,-3.1572,0;3.9866,-6.1076,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-.1688,-4.1516,0;.8511,-2.7517,0;3.0725,-6.5132,0;1.6045,-3.835,0;.0733,-5.9367,0;2.8212,-4.7201,0;1.2887,-6.8235,0;-.4756,.1543,0;2.0953,.1539,0;3.7838,-5.6506,0;4.1894,-6.5647,0;4.4436,-5.9049,0;-.6865,-1.4657,0;.1218,-2.0546,0;-1.2753,-2.2739,0;.8064,1.0907,0;-1.8642,-3.0822,0;-1.056,-3.671,0;-.6259,-4.3544,0;-1.7545,-3.7807,0;
Duplicates	CHEMBL5198439_p7_t0;CHEMBL5201850_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198439_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198439_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198439_p7_t0.sdf