CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198439_p0_t0 (2541364)

Formula C₁₃H₁₆N₄O₂

MW 260.3

InChIKey QEJJUPQIUCLBNC-KJQBJTEXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 1.7001

PSA 93.03

MR 71.3938

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.72968

PM7_Total_Energy_ev -3147.4178

PM7_Electronic_Energy_ev -21041.71699

PM7_Dipole_Debye 8.99594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.12

PM7_LUMO_Energy_ev 0.092

PM7_COSMO_Area_square_ang 286.12

PM7_COSMO_Volue_cubic_ang 309.46

PM7_Electron_Affinity_ev -0.092

PM7_Ionization_Energy_ev 8.12

PM7_Energy_Gap_ev 8.212

PM7_Global_Hardness_ev 4.106

PM7_Global_Softness_ev 0.24354603019970775

PM7_Chemical_Potential_ev -4.014

PM7_Electronigativity_ev 4.014

PM7_Back_Donation_Energy_ev -1.0265

PM7_Electrophilicity_ev 1.9620306867998052

OPENEYE_Name (2~{R})-2-amino-3-(1~{H}-imidazol-4-yl)-~{N}-(4-methoxyphenyl)propanamide

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

Canonical_SMILES COc1ccc(cc1)NC(=O)[C@@H](Cc1c[nH]cn1)N

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)/f/h15,17H

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)/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:35cCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/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;/rC:-1.2352,-6.0119,0;-2.6375,-4.9902,0;-1.8271,-6.8243,0;-3.2294,-5.8026,0;;1.6196,0,0;-1.6434,-5.0989,0;-2.8273,-6.7238,0;.3065,-.9519,0;-1.4601,-3.3766,0;-3.0106,-8.4461,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.6795,-1.9795,0;-1.0546,-4.2907,0;-2.4545,-3.2708,0;-3.4161,-7.532,0;-.738,-6.0641,0;-2.8396,-4.5329,0;-1.623,-7.2807,0;-3.7265,-5.7482,0;-.4756,.1543,0;2.0953,.1539,0;-2.5535,-8.2434,0;-3.4676,-8.6489,0;-2.8078,-8.9032,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;.8064,1.0907,0;-2.1365,-2.1823,0;-1.6265,-1.4823,0;-.5574,-4.3436,0;

Duplicates CHEMBL5198439_p0_t0;CHEMBL5201850_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198439_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198439_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198439_p0_t0.sdf

Formula	C₁₃H₁₆N₄O₂
MW	260.3
InChIKey	QEJJUPQIUCLBNC-KJQBJTEXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	1.7001
PSA	93.03
MR	71.3938
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.72968
PM7_Total_Energy_ev	-3147.4178
PM7_Electronic_Energy_ev	-21041.71699
PM7_Dipole_Debye	8.99594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.12
PM7_LUMO_Energy_ev	0.092
PM7_COSMO_Area_square_ang	286.12
PM7_COSMO_Volue_cubic_ang	309.46
PM7_Electron_Affinity_ev	-0.092
PM7_Ionization_Energy_ev	8.12
PM7_Energy_Gap_ev	8.212
PM7_Global_Hardness_ev	4.106
PM7_Global_Softness_ev	0.24354603019970775
PM7_Chemical_Potential_ev	-4.014
PM7_Electronigativity_ev	4.014
PM7_Back_Donation_Energy_ev	-1.0265
PM7_Electrophilicity_ev	1.9620306867998052
OPENEYE_Name	(2~{R})-2-amino-3-(1~{H}-imidazol-4-yl)-~{N}-(4-methoxyphenyl)propanamide
SMILES	c1cc(ccc1NC(=O)C(Cc2c[nH]cn2)N)OC
Canonical_SMILES	COc1ccc(cc1)NC(=O)[C@@H](Cc1c[nH]cn1)N
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)/f/h15,17H
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)/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:35cCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/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;/rC:-1.2352,-6.0119,0;-2.6375,-4.9902,0;-1.8271,-6.8243,0;-3.2294,-5.8026,0;;1.6196,0,0;-1.6434,-5.0989,0;-2.8273,-6.7238,0;.3065,-.9519,0;-1.4601,-3.3766,0;-3.0106,-8.4461,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.6795,-1.9795,0;-1.0546,-4.2907,0;-2.4545,-3.2708,0;-3.4161,-7.532,0;-.738,-6.0641,0;-2.8396,-4.5329,0;-1.623,-7.2807,0;-3.7265,-5.7482,0;-.4756,.1543,0;2.0953,.1539,0;-2.5535,-8.2434,0;-3.4676,-8.6489,0;-2.8078,-8.9032,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;.8064,1.0907,0;-2.1365,-2.1823,0;-1.6265,-1.4823,0;-.5574,-4.3436,0;
Duplicates	CHEMBL5198439_p0_t0;CHEMBL5201850_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198439_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198439_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198439_p0_t0.sdf