CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109988_s0_t1 (10774)

Formula C₂₂H₁₈N₃O₄

MW 388.4

InChIKey XOIILBGNGCQRNF-QTHISGGMNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 2.0901

PSA 92.5

MR 108.713

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.00149

PM7_Total_Energy_ev -4685.70788

PM7_Electronic_Energy_ev -38287.41543

PM7_Dipole_Debye 7.99881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.107

PM7_LUMO_Energy_ev 1.788

PM7_COSMO_Area_square_ang 375.39

PM7_COSMO_Volue_cubic_ang 451.28

PM7_Electron_Affinity_ev -1.788

PM7_Ionization_Energy_ev 5.107

PM7_Energy_Gap_ev 6.895

PM7_Global_Hardness_ev 3.4475

PM7_Global_Softness_ev 0.290065264684554

PM7_Chemical_Potential_ev -1.6595

PM7_Electronigativity_ev 1.6595

PM7_Back_Donation_Energy_ev -0.861875

PM7_Electrophilicity_ev 0.39941120377084843

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

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

Canonical_SMILES OC(=O)[C@H]1Cc2n(cnc2CN1C(=O)C(=O)c1ccccc1)Cc1ccccc1

InChI 1/C22H19N3O4/c26-20(16-9-5-2-6-10-16)21(27)25-13-17-18(11-19(25)22(28)29)24(14-23-17)12-15-7-3-1-4-8-15/h1-10,14,19H,11-13H2,(H,28,29)/p-1/fC22H18N3O4/q-1

InChI_3D 1S/C22H19N3O4/c26-20(16-9-5-2-6-10-16)21(27)25-13-17-18(11-19(25)22(28)29)24(14-23-17)12-15-7-3-1-4-8-15/h1-10,14,19H,11-13H2,(H,28,29)/t19-/m1/s1

AuxInfo 1/1/N:2,1,5,6,3,4,9,10,7,8,19,22,20,13,12,11,15,14,21,16,17,18,23,25,24,26,27,28,29/E:(3,4)(5,6)(7,8)(9,10)(28,29)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCCNNNOOOO-HHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;d14;s11;s16;;s14;s15;s18s19;s12;d13s15;s17s20s21;s13s14s22;d16;d17;d18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s22;s22;s13;/rC:-3.4689,-4.0159,0;3.9332,4.1251,0;-3.4732,-3.0158,0;-2.6036,-4.5172,0;4.6045,3.3838,0;2.9544,3.92,0;-2.6034,-2.512,0;-1.7338,-4.0134,0;4.2938,2.4278,0;2.6438,2.964,0;-1.7292,-3.0082,0;3.3119,2.2131,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;-.8639,-2.507,0;-.8653,-1.507,0;-.6049,1.6421,0;.868,.5079,0;.868,-1.5037,0;;3.0029,1.262,0;2.6938,-1.3184,0;0,-1.0058,0;2.6938,.311,0;.0028,-3.0058,0;-1.732,-1.0082,0;.0349,2.4107,0;-1.5904,1.812,0;-3.9016,-4.2665,0;4.0877,4.6006,0;-3.9069,-2.7671,0;-2.6036,-5.0172,0;5.0934,3.4885,0;2.6204,4.2921,0;-2.6055,-2.012,0;-1.3011,-4.264,0;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;3.4784,1.1075,0;2.5273,1.4166,0;3.7858,-.5036,0;

Duplicates CHEMBL109988_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109988_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109988_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109988_s0_t1.sdf

Formula	C₂₂H₁₈N₃O₄
MW	388.4
InChIKey	XOIILBGNGCQRNF-QTHISGGMNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	2.0901
PSA	92.5
MR	108.713
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.00149
PM7_Total_Energy_ev	-4685.70788
PM7_Electronic_Energy_ev	-38287.41543
PM7_Dipole_Debye	7.99881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.107
PM7_LUMO_Energy_ev	1.788
PM7_COSMO_Area_square_ang	375.39
PM7_COSMO_Volue_cubic_ang	451.28
PM7_Electron_Affinity_ev	-1.788
PM7_Ionization_Energy_ev	5.107
PM7_Energy_Gap_ev	6.895
PM7_Global_Hardness_ev	3.4475
PM7_Global_Softness_ev	0.290065264684554
PM7_Chemical_Potential_ev	-1.6595
PM7_Electronigativity_ev	1.6595
PM7_Back_Donation_Energy_ev	-0.861875
PM7_Electrophilicity_ev	0.39941120377084843
OPENEYE_Name	(6~{R})-1-benzyl-5-(2-oxo-2-phenyl-acetyl)-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylate
SMILES	c1ccc(cc1)C(=O)C(=O)N2Cc3c(n(cn3)Cc4ccccc4)CC2C(=O)[O-]
Canonical_SMILES	OC(=O)[C@H]1Cc2n(cnc2CN1C(=O)C(=O)c1ccccc1)Cc1ccccc1
InChI	1/C22H19N3O4/c26-20(16-9-5-2-6-10-16)21(27)25-13-17-18(11-19(25)22(28)29)24(14-23-17)12-15-7-3-1-4-8-15/h1-10,14,19H,11-13H2,(H,28,29)/p-1/fC22H18N3O4/q-1
InChI_3D	1S/C22H19N3O4/c26-20(16-9-5-2-6-10-16)21(27)25-13-17-18(11-19(25)22(28)29)24(14-23-17)12-15-7-3-1-4-8-15/h1-10,14,19H,11-13H2,(H,28,29)/t19-/m1/s1
AuxInfo	1/1/N:2,1,5,6,3,4,9,10,7,8,19,22,20,13,12,11,15,14,21,16,17,18,23,25,24,26,27,28,29/E:(3,4)(5,6)(7,8)(9,10)(28,29)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCCNNNOOOO-HHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;d14;s11;s16;;s14;s15;s18s19;s12;d13s15;s17s20s21;s13s14s22;d16;d17;d18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s22;s22;s13;/rC:-3.4689,-4.0159,0;3.9332,4.1251,0;-3.4732,-3.0158,0;-2.6036,-4.5172,0;4.6045,3.3838,0;2.9544,3.92,0;-2.6034,-2.512,0;-1.7338,-4.0134,0;4.2938,2.4278,0;2.6438,2.964,0;-1.7292,-3.0082,0;3.3119,2.2131,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;-.8639,-2.507,0;-.8653,-1.507,0;-.6049,1.6421,0;.868,.5079,0;.868,-1.5037,0;;3.0029,1.262,0;2.6938,-1.3184,0;0,-1.0058,0;2.6938,.311,0;.0028,-3.0058,0;-1.732,-1.0082,0;.0349,2.4107,0;-1.5904,1.812,0;-3.9016,-4.2665,0;4.0877,4.6006,0;-3.9069,-2.7671,0;-2.6036,-5.0172,0;5.0934,3.4885,0;2.6204,4.2921,0;-2.6055,-2.012,0;-1.3011,-4.264,0;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;3.4784,1.1075,0;2.5273,1.4166,0;3.7858,-.5036,0;
Duplicates	CHEMBL109988_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109988_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109988_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109988_s0_t1.sdf