CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109616_s0_t1 (10343)

Formula C₂₈H₂₂N₃O₃

MW 448.5

InChIKey KLXKXEZXOFCGRB-SIHGLYAKNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 6

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 3.68

logP 4.0197

PSA 75.43

MR 131.773

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.65056

PM7_Total_Energy_ev -5181.21859

PM7_Electronic_Energy_ev -47078.90497

PM7_Dipole_Debye 13.28211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.89

PM7_LUMO_Energy_ev 1.609

PM7_COSMO_Area_square_ang 437.7

PM7_COSMO_Volue_cubic_ang 530.77

PM7_Electron_Affinity_ev -1.609

PM7_Ionization_Energy_ev 4.89

PM7_Energy_Gap_ev 6.499

PM7_Global_Hardness_ev 3.2495

PM7_Global_Softness_ev 0.307739652254193

PM7_Chemical_Potential_ev -1.6405

PM7_Electronigativity_ev 1.6405

PM7_Back_Donation_Energy_ev -0.812375

PM7_Electrophilicity_ev 0.4141006693337437

OPENEYE_Name (6~{R})-1-benzyl-5-(9~{H}-fluorene-9-carbonyl)-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylate

SMILES c1ccc(cc1)Cn2cnc3c2CC(N(C3)C(=O)C4c5ccccc5-c6c4cccc6)C(=O)[O-]

Canonical_SMILES OC(=O)[C@H]1Cc2c(CN1C(=O)C1c3ccccc3c3c1cccc3)ncn2Cc1ccccc1

InChI 1/C28H23N3O3/c32-27(26-21-12-6-4-10-19(21)20-11-5-7-13-22(20)26)31-16-23-24(14-25(31)28(33)34)30(17-29-23)15-18-8-2-1-3-9-18/h1-13,17,25-26H,14-16H2,(H,33,34)/p-1/fC28H22N3O3/q-1

InChI_3D 1S/C28H23N3O3/c32-27(26-21-12-6-4-10-19(21)20-11-5-7-13-22(20)26)31-16-23-24(14-25(31)28(33)34)30(17-29-23)15-18-8-2-1-3-9-18/h1-13,17,25-26H,14-16H2,(H,33,34)/t25-/m1/s1

AuxInfo 1/1/N:1,6,7,2,3,4,5,12,13,8,9,10,11,24,28,25,19,18,14,15,16,17,21,20,27,26,22,23,29,31,30,32,33,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(21,22)(33,34)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOO-HHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;s2;s3;s4;s5;s6;d7;d8;d9s14;d10s14;d11s15;d12s13;;;d20;;;s20;s21;s16s17s22;s23s24;s18;d19s21;s22s25s27;s19s20s28;d22;d23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s27;s28;s28;s19;/rC:3.9332,4.1251,0;-3.8605,-3.3562,0;-.6729,-6.2667,0;-3.4462,-2.4389,0;.2083,-5.7679,0;4.6045,3.3838,0;2.9544,3.92,0;-3.2736,-4.1764,0;-1.5434,-5.7511,0;-2.4452,-2.3419,0;.2189,-4.7533,0;4.2938,2.4278,0;2.6438,2.964,0;-2.2754,-4.072,0;-1.535,-4.7441,0;-1.8612,-3.1547,0;-.6538,-4.2452,0;3.3119,2.2131,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-.6049,1.6421,0;.868,.5079,0;.868,-1.5037,0;-.8629,-3.257,0;;3.0029,1.262,0;2.6938,-1.3184,0;0,-1.0058,0;2.6938,.311,0;-1.732,-1.0082,0;.0349,2.4107,0;-1.5904,1.812,0;4.0877,4.6006,0;-4.358,-3.4053,0;-.6778,-6.7667,0;-3.7374,-2.0324,0;.6389,-6.022,0;5.0934,3.4885,0;2.6204,4.2921,0;-3.4787,-4.6324,0;-1.9789,-5.9968,0;-2.2387,-1.8865,0;.6536,-4.5063,0;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;-.3656,-3.2046,0;-.4922,-.0878,0;3.4784,1.1075,0;2.5273,1.4166,0;3.7858,-.5036,0;

Duplicates CHEMBL109616_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109616_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109616_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109616_s0_t1.sdf

Formula	C₂₈H₂₂N₃O₃
MW	448.5
InChIKey	KLXKXEZXOFCGRB-SIHGLYAKNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	6
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	3.68
logP	4.0197
PSA	75.43
MR	131.773
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.65056
PM7_Total_Energy_ev	-5181.21859
PM7_Electronic_Energy_ev	-47078.90497
PM7_Dipole_Debye	13.28211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.89
PM7_LUMO_Energy_ev	1.609
PM7_COSMO_Area_square_ang	437.7
PM7_COSMO_Volue_cubic_ang	530.77
PM7_Electron_Affinity_ev	-1.609
PM7_Ionization_Energy_ev	4.89
PM7_Energy_Gap_ev	6.499
PM7_Global_Hardness_ev	3.2495
PM7_Global_Softness_ev	0.307739652254193
PM7_Chemical_Potential_ev	-1.6405
PM7_Electronigativity_ev	1.6405
PM7_Back_Donation_Energy_ev	-0.812375
PM7_Electrophilicity_ev	0.4141006693337437
OPENEYE_Name	(6~{R})-1-benzyl-5-(9~{H}-fluorene-9-carbonyl)-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylate
SMILES	c1ccc(cc1)Cn2cnc3c2CC(N(C3)C(=O)C4c5ccccc5-c6c4cccc6)C(=O)[O-]
Canonical_SMILES	OC(=O)[C@H]1Cc2c(CN1C(=O)C1c3ccccc3c3c1cccc3)ncn2Cc1ccccc1
InChI	1/C28H23N3O3/c32-27(26-21-12-6-4-10-19(21)20-11-5-7-13-22(20)26)31-16-23-24(14-25(31)28(33)34)30(17-29-23)15-18-8-2-1-3-9-18/h1-13,17,25-26H,14-16H2,(H,33,34)/p-1/fC28H22N3O3/q-1
InChI_3D	1S/C28H23N3O3/c32-27(26-21-12-6-4-10-19(21)20-11-5-7-13-22(20)26)31-16-23-24(14-25(31)28(33)34)30(17-29-23)15-18-8-2-1-3-9-18/h1-13,17,25-26H,14-16H2,(H,33,34)/t25-/m1/s1
AuxInfo	1/1/N:1,6,7,2,3,4,5,12,13,8,9,10,11,24,28,25,19,18,14,15,16,17,21,20,27,26,22,23,29,31,30,32,33,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(21,22)(33,34)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOO-HHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;s2;s3;s4;s5;s6;d7;d8;d9s14;d10s14;d11s15;d12s13;;;d20;;;s20;s21;s16s17s22;s23s24;s18;d19s21;s22s25s27;s19s20s28;d22;d23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s27;s28;s28;s19;/rC:3.9332,4.1251,0;-3.8605,-3.3562,0;-.6729,-6.2667,0;-3.4462,-2.4389,0;.2083,-5.7679,0;4.6045,3.3838,0;2.9544,3.92,0;-3.2736,-4.1764,0;-1.5434,-5.7511,0;-2.4452,-2.3419,0;.2189,-4.7533,0;4.2938,2.4278,0;2.6438,2.964,0;-2.2754,-4.072,0;-1.535,-4.7441,0;-1.8612,-3.1547,0;-.6538,-4.2452,0;3.3119,2.2131,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-.6049,1.6421,0;.868,.5079,0;.868,-1.5037,0;-.8629,-3.257,0;;3.0029,1.262,0;2.6938,-1.3184,0;0,-1.0058,0;2.6938,.311,0;-1.732,-1.0082,0;.0349,2.4107,0;-1.5904,1.812,0;4.0877,4.6006,0;-4.358,-3.4053,0;-.6778,-6.7667,0;-3.7374,-2.0324,0;.6389,-6.022,0;5.0934,3.4885,0;2.6204,4.2921,0;-3.4787,-4.6324,0;-1.9789,-5.9968,0;-2.2387,-1.8865,0;.6536,-4.5063,0;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;-.3656,-3.2046,0;-.4922,-.0878,0;3.4784,1.1075,0;2.5273,1.4166,0;3.7858,-.5036,0;
Duplicates	CHEMBL109616_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109616_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109616_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109616_s0_t1.sdf