CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111669_s0_t1 (12735)

Formula C₂₃H₂₃N₄O₃

MW 403.46

InChIKey YYOWGGJEASOOEN-DAGLTHGENA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 2.9326

PSA 78.67

MR 116.384

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.69372

PM7_Total_Energy_ev -4767.01235

PM7_Electronic_Energy_ev -41189.7675

PM7_Dipole_Debye 12.04842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.861

PM7_LUMO_Energy_ev 1.714

PM7_COSMO_Area_square_ang 405.47

PM7_COSMO_Volue_cubic_ang 488.22

PM7_Electron_Affinity_ev -1.714

PM7_Ionization_Energy_ev 4.861

PM7_Energy_Gap_ev 6.575

PM7_Global_Hardness_ev 3.2875

PM7_Global_Softness_ev 0.3041825095057034

PM7_Chemical_Potential_ev -1.5735

PM7_Electronigativity_ev 1.5735

PM7_Back_Donation_Energy_ev -0.821875

PM7_Electrophilicity_ev 0.37656307984790877

OPENEYE_Name (6~{S})-1-benzyl-5-[benzyl(methyl)carbamoyl]-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylate

SMILES c1ccc(cc1)Cn2cnc3c2CC(N(C3)C(=O)N(C)Cc4ccccc4)C(=O)[O-]

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

InChI 1/C23H24N4O3/c1-25(13-17-8-4-2-5-9-17)23(30)27-15-19-20(12-21(27)22(28)29)26(16-24-19)14-18-10-6-3-7-11-18/h2-11,16,21H,12-15H2,1H3,(H,28,29)/p-1/fC23H23N4O3/q-1

InChI_3D 1S/C23H24N4O3/c1-25(13-17-8-4-2-5-9-17)23(30)27-15-19-20(12-21(27)22(28)29)26(16-24-19)14-18-10-6-3-7-11-18/h2-11,16,21H,12-15H2,1H3,(H,28,29)/t21-/m0/s1

AuxInfo 1/1/N:21,2,1,5,6,3,4,9,10,7,8,18,23,22,19,13,12,11,15,14,20,16,17,24,27,26,25,28,30,29/E:(4,5)(6,7)(8,9)(10,11)(28,29)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOO-HHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;d14;;;s14;s15;s16s18;;s11;s12;d13s15;s17s19s20;s13s14s22;s17s21s23;d16;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s13;/rC:3.9332,4.1251,0;3.262,-4.8814,0;4.6045,3.3838,0;2.9544,3.92,0;3.2635,-3.8814,0;2.3981,-5.3852,0;4.2938,2.4278,0;2.6438,2.964,0;2.3923,-3.38,0;1.5269,-4.8838,0;3.3119,2.2131,0;1.5196,-3.8787,0;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;;-1.7292,-3.0082,0;3.0029,1.262,0;.0028,-3.0058,0;2.6938,-1.3184,0;0,-1.0058,0;2.6938,.311,0;-.8639,-2.507,0;.0349,2.4107,0;-1.732,-1.0082,0;-1.5904,1.812,0;4.0877,4.6006,0;3.6954,-5.1308,0;5.0934,3.4885,0;2.6204,4.2921,0;3.6966,-3.6314,0;2.3996,-5.8852,0;4.6295,2.0572,0;2.1544,2.8615,0;2.3931,-2.88,0;1.095,-5.1357,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-1.9799,-2.5756,0;-1.4786,-3.4409,0;-2.1619,-3.2588,0;3.4784,1.1075,0;2.5273,1.4166,0;.2522,-2.5724,0;-.2466,-3.4392,0;3.7858,-.5036,0;

Duplicates CHEMBL111669_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111669_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111669_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111669_s0_t1.sdf

Formula	C₂₃H₂₃N₄O₃
MW	403.46
InChIKey	YYOWGGJEASOOEN-DAGLTHGENA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	2.9326
PSA	78.67
MR	116.384
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.69372
PM7_Total_Energy_ev	-4767.01235
PM7_Electronic_Energy_ev	-41189.7675
PM7_Dipole_Debye	12.04842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.861
PM7_LUMO_Energy_ev	1.714
PM7_COSMO_Area_square_ang	405.47
PM7_COSMO_Volue_cubic_ang	488.22
PM7_Electron_Affinity_ev	-1.714
PM7_Ionization_Energy_ev	4.861
PM7_Energy_Gap_ev	6.575
PM7_Global_Hardness_ev	3.2875
PM7_Global_Softness_ev	0.3041825095057034
PM7_Chemical_Potential_ev	-1.5735
PM7_Electronigativity_ev	1.5735
PM7_Back_Donation_Energy_ev	-0.821875
PM7_Electrophilicity_ev	0.37656307984790877
OPENEYE_Name	(6~{S})-1-benzyl-5-[benzyl(methyl)carbamoyl]-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylate
SMILES	c1ccc(cc1)Cn2cnc3c2CC(N(C3)C(=O)N(C)Cc4ccccc4)C(=O)[O-]
Canonical_SMILES	O=C(N1Cc2ncn(c2C[C@H]1C(=O)O)Cc1ccccc1)N(Cc1ccccc1)C
InChI	1/C23H24N4O3/c1-25(13-17-8-4-2-5-9-17)23(30)27-15-19-20(12-21(27)22(28)29)26(16-24-19)14-18-10-6-3-7-11-18/h2-11,16,21H,12-15H2,1H3,(H,28,29)/p-1/fC23H23N4O3/q-1
InChI_3D	1S/C23H24N4O3/c1-25(13-17-8-4-2-5-9-17)23(30)27-15-19-20(12-21(27)22(28)29)26(16-24-19)14-18-10-6-3-7-11-18/h2-11,16,21H,12-15H2,1H3,(H,28,29)/t21-/m0/s1
AuxInfo	1/1/N:21,2,1,5,6,3,4,9,10,7,8,18,23,22,19,13,12,11,15,14,20,16,17,24,27,26,25,28,30,29/E:(4,5)(6,7)(8,9)(10,11)(28,29)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOO-HHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;d14;;;s14;s15;s16s18;;s11;s12;d13s15;s17s19s20;s13s14s22;s17s21s23;d16;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s13;/rC:3.9332,4.1251,0;3.262,-4.8814,0;4.6045,3.3838,0;2.9544,3.92,0;3.2635,-3.8814,0;2.3981,-5.3852,0;4.2938,2.4278,0;2.6438,2.964,0;2.3923,-3.38,0;1.5269,-4.8838,0;3.3119,2.2131,0;1.5196,-3.8787,0;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;;-1.7292,-3.0082,0;3.0029,1.262,0;.0028,-3.0058,0;2.6938,-1.3184,0;0,-1.0058,0;2.6938,.311,0;-.8639,-2.507,0;.0349,2.4107,0;-1.732,-1.0082,0;-1.5904,1.812,0;4.0877,4.6006,0;3.6954,-5.1308,0;5.0934,3.4885,0;2.6204,4.2921,0;3.6966,-3.6314,0;2.3996,-5.8852,0;4.6295,2.0572,0;2.1544,2.8615,0;2.3931,-2.88,0;1.095,-5.1357,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-1.9799,-2.5756,0;-1.4786,-3.4409,0;-2.1619,-3.2588,0;3.4784,1.1075,0;2.5273,1.4166,0;.2522,-2.5724,0;-.2466,-3.4392,0;3.7858,-.5036,0;
Duplicates	CHEMBL111669_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111669_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111669_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111669_s0_t1.sdf