CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109436_s0_t1 (10138)

Formula C₂₂H₂₀N₃O₃

MW 374.42

InChIKey JSRPPNHORAJQLL-FEVVINIWNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.4499

PSA 75.43

MR 108.292

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.13934

PM7_Total_Energy_ev -4417.72051

PM7_Electronic_Energy_ev -35852.82506

PM7_Dipole_Debye 9.82664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.86

PM7_LUMO_Energy_ev 2.038

PM7_COSMO_Area_square_ang 379.4

PM7_COSMO_Volue_cubic_ang 449.07

PM7_Electron_Affinity_ev -2.038

PM7_Ionization_Energy_ev 4.86

PM7_Energy_Gap_ev 6.898

PM7_Global_Hardness_ev 3.449

PM7_Global_Softness_ev 0.2899391127863149

PM7_Chemical_Potential_ev -1.411

PM7_Electronigativity_ev 1.411

PM7_Back_Donation_Energy_ev -0.86225

PM7_Electrophilicity_ev 0.2886229341838214

OPENEYE_Name (6~{R})-1-benzyl-5-(2-phenylacetyl)-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylate

SMILES c1ccc(cc1)CC(=O)N2Cc3c(n(cn3)Cc4ccccc4)CC2C(=O)[O-]

Canonical_SMILES O=C(N1Cc2ncn(c2C[C@@H]1C(=O)O)Cc1ccccc1)Cc1ccccc1

InChI 1/C22H21N3O3/c26-21(11-16-7-3-1-4-8-16)25-14-18-19(12-20(25)22(27)28)24(15-23-18)13-17-9-5-2-6-10-17/h1-10,15,20H,11-14H2,(H,27,28)/p-1/fC22H20N3O3/q-1

InChI_3D 1S/C22H21N3O3/c26-21(11-16-7-3-1-4-8-16)25-14-18-19(12-20(25)22(27)28)24(15-23-18)13-17-9-5-2-6-10-17/h1-10,15,20H,11-14H2,(H,27,28)/t20-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,21,18,22,19,13,11,12,15,14,20,17,16,23,25,24,27,26,28/E:(3,4)(5,6)(7,8)(9,10)(27,28)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNNOOO-HHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;d14;;;s14;s15;s16s18;s11s17;s12;d13s15;s17s19s20;s13s14s22;d16;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s21;s21;s22;s22;s13;/rC:-.8597,-5.5174,0;3.9332,4.1251,0;.0071,-5.0187,0;-1.7279,-5.0211,0;4.6045,3.3838,0;2.9544,3.92,0;.0057,-4.0135,0;-1.7293,-4.0159,0;4.2938,2.4278,0;2.6438,2.964,0;-.8625,-3.507,0;3.3119,2.2131,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,.5079,0;.868,-1.5037,0;;-.8639,-2.507,0;3.0029,1.262,0;2.6938,-1.3184,0;0,-1.0058,0;2.6938,.311,0;.0349,2.4107,0;-1.732,-1.0082,0;-1.5904,1.812,0;-.859,-6.0174,0;4.0877,4.6006,0;.4401,-5.2687,0;-2.1602,-5.2724,0;5.0934,3.4885,0;2.6204,4.2921,0;.4391,-3.7642,0;-2.1634,-3.7678,0;4.6295,2.0572,0;2.1544,2.8615,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;3.4784,1.1075,0;2.5273,1.4166,0;3.7858,-.5036,0;

Duplicates CHEMBL109436_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109436_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109436_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109436_s0_t1.sdf

Formula	C₂₂H₂₀N₃O₃
MW	374.42
InChIKey	JSRPPNHORAJQLL-FEVVINIWNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.4499
PSA	75.43
MR	108.292
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.13934
PM7_Total_Energy_ev	-4417.72051
PM7_Electronic_Energy_ev	-35852.82506
PM7_Dipole_Debye	9.82664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.86
PM7_LUMO_Energy_ev	2.038
PM7_COSMO_Area_square_ang	379.4
PM7_COSMO_Volue_cubic_ang	449.07
PM7_Electron_Affinity_ev	-2.038
PM7_Ionization_Energy_ev	4.86
PM7_Energy_Gap_ev	6.898
PM7_Global_Hardness_ev	3.449
PM7_Global_Softness_ev	0.2899391127863149
PM7_Chemical_Potential_ev	-1.411
PM7_Electronigativity_ev	1.411
PM7_Back_Donation_Energy_ev	-0.86225
PM7_Electrophilicity_ev	0.2886229341838214
OPENEYE_Name	(6~{R})-1-benzyl-5-(2-phenylacetyl)-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylate
SMILES	c1ccc(cc1)CC(=O)N2Cc3c(n(cn3)Cc4ccccc4)CC2C(=O)[O-]
Canonical_SMILES	O=C(N1Cc2ncn(c2C[C@@H]1C(=O)O)Cc1ccccc1)Cc1ccccc1
InChI	1/C22H21N3O3/c26-21(11-16-7-3-1-4-8-16)25-14-18-19(12-20(25)22(27)28)24(15-23-18)13-17-9-5-2-6-10-17/h1-10,15,20H,11-14H2,(H,27,28)/p-1/fC22H20N3O3/q-1
InChI_3D	1S/C22H21N3O3/c26-21(11-16-7-3-1-4-8-16)25-14-18-19(12-20(25)22(27)28)24(15-23-18)13-17-9-5-2-6-10-17/h1-10,15,20H,11-14H2,(H,27,28)/t20-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,21,18,22,19,13,11,12,15,14,20,17,16,23,25,24,27,26,28/E:(3,4)(5,6)(7,8)(9,10)(27,28)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNNOOO-HHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;d14;;;s14;s15;s16s18;s11s17;s12;d13s15;s17s19s20;s13s14s22;d16;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s21;s21;s22;s22;s13;/rC:-.8597,-5.5174,0;3.9332,4.1251,0;.0071,-5.0187,0;-1.7279,-5.0211,0;4.6045,3.3838,0;2.9544,3.92,0;.0057,-4.0135,0;-1.7293,-4.0159,0;4.2938,2.4278,0;2.6438,2.964,0;-.8625,-3.507,0;3.3119,2.2131,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,.5079,0;.868,-1.5037,0;;-.8639,-2.507,0;3.0029,1.262,0;2.6938,-1.3184,0;0,-1.0058,0;2.6938,.311,0;.0349,2.4107,0;-1.732,-1.0082,0;-1.5904,1.812,0;-.859,-6.0174,0;4.0877,4.6006,0;.4401,-5.2687,0;-2.1602,-5.2724,0;5.0934,3.4885,0;2.6204,4.2921,0;.4391,-3.7642,0;-2.1634,-3.7678,0;4.6295,2.0572,0;2.1544,2.8615,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;3.4784,1.1075,0;2.5273,1.4166,0;3.7858,-.5036,0;
Duplicates	CHEMBL109436_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109436_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109436_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109436_s0_t1.sdf