CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110532_s0_t1 (11391)

Formula C₂₅H₂₆N₃O₄

MW 432.5

InChIKey FBFULINYKCLAMW-FOZNXKCBNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

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 2.76

logP 3.3279

PSA 84.66

MR 124.557

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.13097

PM7_Total_Energy_ev -5162.6438

PM7_Electronic_Energy_ev -46129.77222

PM7_Dipole_Debye 11.4177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.849

PM7_LUMO_Energy_ev 2.099

PM7_COSMO_Area_square_ang 432.83

PM7_COSMO_Volue_cubic_ang 525.61

PM7_Electron_Affinity_ev -2.099

PM7_Ionization_Energy_ev 4.849

PM7_Energy_Gap_ev 6.948

PM7_Global_Hardness_ev 3.474

PM7_Global_Softness_ev 0.28785261945883706

PM7_Chemical_Potential_ev -1.375

PM7_Electronigativity_ev 1.375

PM7_Back_Donation_Energy_ev -0.8685

PM7_Electrophilicity_ev 0.2721106793321819

OPENEYE_Name (6~{S})-1-[(4-methoxy-3-methyl-phenyl)methyl]-5-[(2~{R})-2-phenylpropanoyl]-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylate

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

Canonical_SMILES COc1ccc(cc1C)Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)[C@@H](c1ccccc1)C

InChI 1/C25H27N3O4/c1-16-11-18(9-10-23(16)32-3)13-27-15-26-20-14-28(22(25(30)31)12-21(20)27)24(29)17(2)19-7-5-4-6-8-19/h4-11,15,17,22H,12-14H2,1-3H3,(H,30,31)/p-1/fC25H26N3O4/q-1

InChI_3D 1S/C25H27N3O4/c1-16-11-18(9-10-23(16)32-3)13-27-15-26-20-14-28(22(25(30)31)12-21(20)27)24(29)17(2)19-7-5-4-6-8-19/h4-11,15,17,22H,12-14H2,1-3H3,(H,30,31)/t17-,22+/m1/s1

AuxInfo 1/1/N:21,22,23,1,2,3,4,5,6,7,8,18,24,19,13,11,25,10,9,15,14,20,12,17,16,26,28,27,30,29,31,32/E:(5,6)(7,8)(30,31)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;d14;;;s14;s15;s16s18;s11;;;s10;s9s17s22;d13s15;s17s19s20;s13s14s24;d16;d17;s16;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s13;/rC:-1.5076,-6.6433,0;-2.3758,-6.147,0;-.6408,-6.1446,0;-2.3772,-5.1418,0;-.6422,-5.1394,0;4.2907,2.4181,0;4.6013,3.3741,0;2.6406,2.9543,0;-1.5105,-4.6329,0;3.3119,2.2131,0;2.9513,3.9103,0;3.9332,4.1251,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;-.6049,1.6421,0;-1.5143,-1.8829,0;.868,.5079,0;.868,-1.5037,0;;1.7765,5.2074,0;-2.5129,-2.8843,0;5.2204,5.284,0;3.0029,1.262,0;-1.5129,-2.8829,0;2.6938,-1.3184,0;0,-1.0058,0;2.6938,.311,0;.0349,2.4107,0;-2.381,-1.3841,0;-1.5904,1.812,0;4.2423,5.0761,0;-1.5069,-7.1433,0;-2.8081,-6.3983,0;-.2078,-6.3946,0;-2.8113,-4.8937,0;-.2088,-4.8901,0;4.6247,2.0461,0;5.0907,3.4766,0;2.1517,2.8497,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;2.1471,5.5431,0;1.4059,4.8718,0;1.4409,5.578,0;-2.5136,-2.3843,0;-2.5122,-3.3843,0;-3.0129,-2.885,0;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;-1.0129,-2.8822,0;3.7858,-.5036,0;

Duplicates CHEMBL110532_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110532_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110532_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110532_s0_t1.sdf

Formula	C₂₅H₂₆N₃O₄
MW	432.5
InChIKey	FBFULINYKCLAMW-FOZNXKCBNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
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	2.76
logP	3.3279
PSA	84.66
MR	124.557
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.13097
PM7_Total_Energy_ev	-5162.6438
PM7_Electronic_Energy_ev	-46129.77222
PM7_Dipole_Debye	11.4177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.849
PM7_LUMO_Energy_ev	2.099
PM7_COSMO_Area_square_ang	432.83
PM7_COSMO_Volue_cubic_ang	525.61
PM7_Electron_Affinity_ev	-2.099
PM7_Ionization_Energy_ev	4.849
PM7_Energy_Gap_ev	6.948
PM7_Global_Hardness_ev	3.474
PM7_Global_Softness_ev	0.28785261945883706
PM7_Chemical_Potential_ev	-1.375
PM7_Electronigativity_ev	1.375
PM7_Back_Donation_Energy_ev	-0.8685
PM7_Electrophilicity_ev	0.2721106793321819
OPENEYE_Name	(6~{S})-1-[(4-methoxy-3-methyl-phenyl)methyl]-5-[(2~{R})-2-phenylpropanoyl]-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylate
SMILES	c1ccc(cc1)C(C(=O)N2Cc3c(n(cn3)Cc4ccc(c(c4)C)OC)CC2C(=O)[O-])C
Canonical_SMILES	COc1ccc(cc1C)Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)[C@@H](c1ccccc1)C
InChI	1/C25H27N3O4/c1-16-11-18(9-10-23(16)32-3)13-27-15-26-20-14-28(22(25(30)31)12-21(20)27)24(29)17(2)19-7-5-4-6-8-19/h4-11,15,17,22H,12-14H2,1-3H3,(H,30,31)/p-1/fC25H26N3O4/q-1
InChI_3D	1S/C25H27N3O4/c1-16-11-18(9-10-23(16)32-3)13-27-15-26-20-14-28(22(25(30)31)12-21(20)27)24(29)17(2)19-7-5-4-6-8-19/h4-11,15,17,22H,12-14H2,1-3H3,(H,30,31)/t17-,22+/m1/s1
AuxInfo	1/1/N:21,22,23,1,2,3,4,5,6,7,8,18,24,19,13,11,25,10,9,15,14,20,12,17,16,26,28,27,30,29,31,32/E:(5,6)(7,8)(30,31)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;d14;;;s14;s15;s16s18;s11;;;s10;s9s17s22;d13s15;s17s19s20;s13s14s24;d16;d17;s16;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s13;/rC:-1.5076,-6.6433,0;-2.3758,-6.147,0;-.6408,-6.1446,0;-2.3772,-5.1418,0;-.6422,-5.1394,0;4.2907,2.4181,0;4.6013,3.3741,0;2.6406,2.9543,0;-1.5105,-4.6329,0;3.3119,2.2131,0;2.9513,3.9103,0;3.9332,4.1251,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;-.6049,1.6421,0;-1.5143,-1.8829,0;.868,.5079,0;.868,-1.5037,0;;1.7765,5.2074,0;-2.5129,-2.8843,0;5.2204,5.284,0;3.0029,1.262,0;-1.5129,-2.8829,0;2.6938,-1.3184,0;0,-1.0058,0;2.6938,.311,0;.0349,2.4107,0;-2.381,-1.3841,0;-1.5904,1.812,0;4.2423,5.0761,0;-1.5069,-7.1433,0;-2.8081,-6.3983,0;-.2078,-6.3946,0;-2.8113,-4.8937,0;-.2088,-4.8901,0;4.6247,2.0461,0;5.0907,3.4766,0;2.1517,2.8497,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;2.1471,5.5431,0;1.4059,4.8718,0;1.4409,5.578,0;-2.5136,-2.3843,0;-2.5122,-3.3843,0;-3.0129,-2.885,0;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;-1.0129,-2.8822,0;3.7858,-.5036,0;
Duplicates	CHEMBL110532_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110532_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110532_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110532_s0_t1.sdf