CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109710 (10451)

Formula C₂₅H₂₅N₃O₄

MW 431.49

InChIKey NLUAVWDLDITTCI-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 3.2376

PSA 84.66

MR 124.875

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.29433

PM7_Total_Energy_ev -5146.74673

PM7_Electronic_Energy_ev -48215.62901

PM7_Dipole_Debye 7.24435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.089

PM7_LUMO_Energy_ev -0.204

PM7_COSMO_Area_square_ang 391.05

PM7_COSMO_Volue_cubic_ang 537.1

PM7_Electron_Affinity_ev 0.204

PM7_Ionization_Energy_ev 9.089

PM7_Energy_Gap_ev 8.885

PM7_Global_Hardness_ev 4.4425

PM7_Global_Softness_ev 0.22509848058525606

PM7_Chemical_Potential_ev -4.6465

PM7_Electronigativity_ev 4.6465

PM7_Back_Donation_Energy_ev -1.110625

PM7_Electrophilicity_ev 2.429933849184018

OPENEYE_Name (6~{S})-1-[(4-methoxy-3-methyl-phenyl)methyl]-5-[(~{Z})-3-phenylprop-2-enoyl]-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylic acid

SMILES c1ccc(cc1)C=CC(=O)N2Cc3c(n(cn3)Cc4ccc(c(c4)C)OC)CC2C(=O)O

Canonical_SMILES COc1ccc(cc1C)Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)/C=Cc1ccccc1

InChI 1/C25H25N3O4/c1-17-12-19(8-10-23(17)32-2)14-27-16-26-20-15-28(22(25(30)31)13-21(20)27)24(29)11-9-18-6-4-3-5-7-18/h3-12,16,22H,13-15H2,1-2H3,(H,30,31)/f/h30H

InChI_3D 1S/C25H25N3O4/c1-17-12-19(8-10-23(17)32-2)14-27-16-26-20-15-28(22(25(30)31)13-21(20)27)24(29)11-9-18-6-4-3-5-7-18/h3-12,16,22H,13-15H2,1-2H3,(H,30,31)/b11-9-/t22-/m0/s1

AuxInfo 1/1/N:23,24,1,2,3,4,5,6,16,7,17,8,21,25,20,9,12,10,11,14,15,22,13,18,19,26,27,28,29,30,31,32/E:(4,5)(6,7)(30,31)/F:23,24,1,2,3,4,5,6,16,7,17,8,21,25,20,9,12,10,11,14,15,22,13,18,19,26,27,28,29,31,30,32/E:(4,5)(6,7)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;s8;s7d12;;d14;s10;w16;s17;;s14;s15;s19s21;s12;;s11;d9s14;s9s15s25;s18s20s22;d18;d19;s19;s13s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s31;/rC:-1.725,-6.0186,0;-.8582,-5.5199,0;-2.5932,-5.5223,0;-.8596,-4.5147,0;-2.5946,-4.5171,0;4.2907,2.4181,0;4.6013,3.3741,0;2.6406,2.9543,0;3.2858,-.5036,0;-1.7278,-4.0082,0;3.3119,2.2131,0;2.9513,3.9103,0;3.9332,4.1251,0;1.736,-1.0071,0;1.736,0,0;-1.7292,-3.0082,0;-.8639,-2.507,0;-.8653,-1.507,0;-.6049,1.6421,0;.868,-1.5037,0;.868,.5079,0;;1.7765,5.2074,0;5.2204,5.284,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;-1.732,-1.0082,0;-1.5904,1.812,0;.0349,2.4107,0;4.2423,5.0761,0;-1.7243,-6.5186,0;-.4252,-5.7699,0;-3.0255,-5.7736,0;-.4262,-4.2654,0;-3.0287,-4.269,0;4.6247,2.0461,0;5.0907,3.4766,0;2.1517,2.8497,0;3.7858,-.5036,0;-2.1626,-2.7588,0;-.4306,-2.7564,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;2.1471,5.5431,0;1.4059,4.8718,0;1.4409,5.578,0;5.3244,4.7949,0;5.1165,5.7731,0;5.7095,5.3879,0;3.4784,1.1075,0;2.5273,1.4166,0;-.1379,2.8798,0;

Duplicates CHEMBL109710

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109710.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109710.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109710.sdf

Formula	C₂₅H₂₅N₃O₄
MW	431.49
InChIKey	NLUAVWDLDITTCI-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	3.2376
PSA	84.66
MR	124.875
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.29433
PM7_Total_Energy_ev	-5146.74673
PM7_Electronic_Energy_ev	-48215.62901
PM7_Dipole_Debye	7.24435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.089
PM7_LUMO_Energy_ev	-0.204
PM7_COSMO_Area_square_ang	391.05
PM7_COSMO_Volue_cubic_ang	537.1
PM7_Electron_Affinity_ev	0.204
PM7_Ionization_Energy_ev	9.089
PM7_Energy_Gap_ev	8.885
PM7_Global_Hardness_ev	4.4425
PM7_Global_Softness_ev	0.22509848058525606
PM7_Chemical_Potential_ev	-4.6465
PM7_Electronigativity_ev	4.6465
PM7_Back_Donation_Energy_ev	-1.110625
PM7_Electrophilicity_ev	2.429933849184018
OPENEYE_Name	(6~{S})-1-[(4-methoxy-3-methyl-phenyl)methyl]-5-[(~{Z})-3-phenylprop-2-enoyl]-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILES	c1ccc(cc1)C=CC(=O)N2Cc3c(n(cn3)Cc4ccc(c(c4)C)OC)CC2C(=O)O
Canonical_SMILES	COc1ccc(cc1C)Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)/C=Cc1ccccc1
InChI	1/C25H25N3O4/c1-17-12-19(8-10-23(17)32-2)14-27-16-26-20-15-28(22(25(30)31)13-21(20)27)24(29)11-9-18-6-4-3-5-7-18/h3-12,16,22H,13-15H2,1-2H3,(H,30,31)/f/h30H
InChI_3D	1S/C25H25N3O4/c1-17-12-19(8-10-23(17)32-2)14-27-16-26-20-15-28(22(25(30)31)13-21(20)27)24(29)11-9-18-6-4-3-5-7-18/h3-12,16,22H,13-15H2,1-2H3,(H,30,31)/b11-9-/t22-/m0/s1
AuxInfo	1/1/N:23,24,1,2,3,4,5,6,16,7,17,8,21,25,20,9,12,10,11,14,15,22,13,18,19,26,27,28,29,30,31,32/E:(4,5)(6,7)(30,31)/F:23,24,1,2,3,4,5,6,16,7,17,8,21,25,20,9,12,10,11,14,15,22,13,18,19,26,27,28,29,31,30,32/E:(4,5)(6,7)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;s8;s7d12;;d14;s10;w16;s17;;s14;s15;s19s21;s12;;s11;d9s14;s9s15s25;s18s20s22;d18;d19;s19;s13s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s31;/rC:-1.725,-6.0186,0;-.8582,-5.5199,0;-2.5932,-5.5223,0;-.8596,-4.5147,0;-2.5946,-4.5171,0;4.2907,2.4181,0;4.6013,3.3741,0;2.6406,2.9543,0;3.2858,-.5036,0;-1.7278,-4.0082,0;3.3119,2.2131,0;2.9513,3.9103,0;3.9332,4.1251,0;1.736,-1.0071,0;1.736,0,0;-1.7292,-3.0082,0;-.8639,-2.507,0;-.8653,-1.507,0;-.6049,1.6421,0;.868,-1.5037,0;.868,.5079,0;;1.7765,5.2074,0;5.2204,5.284,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;-1.732,-1.0082,0;-1.5904,1.812,0;.0349,2.4107,0;4.2423,5.0761,0;-1.7243,-6.5186,0;-.4252,-5.7699,0;-3.0255,-5.7736,0;-.4262,-4.2654,0;-3.0287,-4.269,0;4.6247,2.0461,0;5.0907,3.4766,0;2.1517,2.8497,0;3.7858,-.5036,0;-2.1626,-2.7588,0;-.4306,-2.7564,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;2.1471,5.5431,0;1.4059,4.8718,0;1.4409,5.578,0;5.3244,4.7949,0;5.1165,5.7731,0;5.7095,5.3879,0;3.4784,1.1075,0;2.5273,1.4166,0;-.1379,2.8798,0;
Duplicates	CHEMBL109710
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109710.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109710.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109710.sdf