CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110531_s0_t1 (11390)

Formula C₂₉H₃₂N₃O₄

MW 486.59

InChIKey UXUCAHGKRZXKNY-YAGNEFFLNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 9

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 4.12

logP 4.4982

PSA 84.66

MR 141.671

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.53535

PM7_Total_Energy_ev -5735.08995

PM7_Electronic_Energy_ev -55804.12289

PM7_Dipole_Debye 17.61229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.709

PM7_LUMO_Energy_ev 1.807

PM7_COSMO_Area_square_ang 487.56

PM7_COSMO_Volue_cubic_ang 599.76

PM7_Electron_Affinity_ev -1.807

PM7_Ionization_Energy_ev 4.709

PM7_Energy_Gap_ev 6.516

PM7_Global_Hardness_ev 3.258

PM7_Global_Softness_ev 0.3069367710251688

PM7_Chemical_Potential_ev -1.451

PM7_Electronigativity_ev 1.451

PM7_Back_Donation_Energy_ev -0.8145

PM7_Electrophilicity_ev 0.32311249232658074

OPENEYE_Name (6~{R})-5-[(2~{R})-2-cyclopentyl-2-phenyl-acetyl]-1-[(4-methoxy-3-methyl-phenyl)methyl]-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-])C5CCCC5

Canonical_SMILES COc1ccc(cc1C)Cn1cnc2c1C[C@H](C(=O)O)N(C2)C(=O)[C@@H](c1ccccc1)C1CCCC1

InChI 1/C29H33N3O4/c1-19-14-20(12-13-26(19)36-2)16-31-18-30-23-17-32(25(29(34)35)15-24(23)31)28(33)27(22-10-6-7-11-22)21-8-4-3-5-9-21/h3-5,8-9,12-14,18,22,25,27H,6-7,10-11,15-17H2,1-2H3,(H,34,35)/p-1/fC29H32N3O4/q-1

InChI_3D 1S/C29H33N3O4/c1-19-14-20(12-13-26(19)36-2)16-31-18-30-23-17-32(25(29(34)35)15-24(23)31)28(33)27(22-10-6-7-11-22)21-8-4-3-5-9-21/h3-5,8-9,12-14,18,22,25,27H,6-7,10-11,15-17H2,1-2H3,(H,34,35)/t25-,27+/m1/s1

AuxInfo 1/1/N:26,27,1,2,3,20,21,4,5,22,23,6,7,8,18,28,19,13,11,10,9,25,15,14,24,12,29,17,16,30,32,31,34,33,35,36/E:(4,5)(6,7)(8,9)(10,11)(34,35)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;d14;;;s14;s15;;s20;s20;s21;s16s18;s22s23;s11;;s10;s9s17s25;d13s15;s17s19s24;s13s14s28;d16;d17;s16;s12s27;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s13;/rC:-.8586,-6.2674,0;-1.7268,-5.7711,0;.0082,-5.7687,0;-1.7283,-4.7659,0;.0067,-4.7635,0;4.2907,2.4181,0;4.6013,3.3741,0;2.6406,2.9543,0;-.8615,-4.257,0;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;-.8653,-1.507,0;.868,.5079,0;.868,-1.5037,0;-3.4244,-1.1095,0;-4.0948,-1.8537,0;-2.5088,-1.515,0;-3.5912,-2.7228,0;;-2.6139,-2.5095,0;1.7765,5.2074,0;5.2204,5.284,0;3.0029,1.262,0;-.8639,-2.507,0;2.6938,-1.3184,0;0,-1.0058,0;2.6938,.311,0;.0349,2.4107,0;-1.732,-1.0082,0;-1.5904,1.812,0;4.2423,5.0761,0;-.8579,-6.7674,0;-2.1591,-6.0224,0;.4412,-6.0187,0;-2.1624,-4.5178,0;.4401,-4.5142,0;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;-3.8291,-.8158,0;-3.175,-.6762,0;-4.499,-2.148,0;-4.4295,-1.4823,0;-2.3548,-1.0393,0;-2.0197,-1.6188,0;-3.4347,-3.1976,0;-4.0473,-2.9275,0;-.4922,-.0878,0;-2.56,-3.0065,0;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;-.3639,-2.5063,0;3.7858,-.5036,0;

Duplicates CHEMBL110531_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110531_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110531_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110531_s0_t1.sdf

Formula	C₂₉H₃₂N₃O₄
MW	486.59
InChIKey	UXUCAHGKRZXKNY-YAGNEFFLNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	9
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	4.12
logP	4.4982
PSA	84.66
MR	141.671
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.53535
PM7_Total_Energy_ev	-5735.08995
PM7_Electronic_Energy_ev	-55804.12289
PM7_Dipole_Debye	17.61229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.709
PM7_LUMO_Energy_ev	1.807
PM7_COSMO_Area_square_ang	487.56
PM7_COSMO_Volue_cubic_ang	599.76
PM7_Electron_Affinity_ev	-1.807
PM7_Ionization_Energy_ev	4.709
PM7_Energy_Gap_ev	6.516
PM7_Global_Hardness_ev	3.258
PM7_Global_Softness_ev	0.3069367710251688
PM7_Chemical_Potential_ev	-1.451
PM7_Electronigativity_ev	1.451
PM7_Back_Donation_Energy_ev	-0.8145
PM7_Electrophilicity_ev	0.32311249232658074
OPENEYE_Name	(6~{R})-5-[(2~{R})-2-cyclopentyl-2-phenyl-acetyl]-1-[(4-methoxy-3-methyl-phenyl)methyl]-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-])C5CCCC5
Canonical_SMILES	COc1ccc(cc1C)Cn1cnc2c1C[C@H](C(=O)O)N(C2)C(=O)[C@@H](c1ccccc1)C1CCCC1
InChI	1/C29H33N3O4/c1-19-14-20(12-13-26(19)36-2)16-31-18-30-23-17-32(25(29(34)35)15-24(23)31)28(33)27(22-10-6-7-11-22)21-8-4-3-5-9-21/h3-5,8-9,12-14,18,22,25,27H,6-7,10-11,15-17H2,1-2H3,(H,34,35)/p-1/fC29H32N3O4/q-1
InChI_3D	1S/C29H33N3O4/c1-19-14-20(12-13-26(19)36-2)16-31-18-30-23-17-32(25(29(34)35)15-24(23)31)28(33)27(22-10-6-7-11-22)21-8-4-3-5-9-21/h3-5,8-9,12-14,18,22,25,27H,6-7,10-11,15-17H2,1-2H3,(H,34,35)/t25-,27+/m1/s1
AuxInfo	1/1/N:26,27,1,2,3,20,21,4,5,22,23,6,7,8,18,28,19,13,11,10,9,25,15,14,24,12,29,17,16,30,32,31,34,33,35,36/E:(4,5)(6,7)(8,9)(10,11)(34,35)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;d14;;;s14;s15;;s20;s20;s21;s16s18;s22s23;s11;;s10;s9s17s25;d13s15;s17s19s24;s13s14s28;d16;d17;s16;s12s27;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s13;/rC:-.8586,-6.2674,0;-1.7268,-5.7711,0;.0082,-5.7687,0;-1.7283,-4.7659,0;.0067,-4.7635,0;4.2907,2.4181,0;4.6013,3.3741,0;2.6406,2.9543,0;-.8615,-4.257,0;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;-.8653,-1.507,0;.868,.5079,0;.868,-1.5037,0;-3.4244,-1.1095,0;-4.0948,-1.8537,0;-2.5088,-1.515,0;-3.5912,-2.7228,0;;-2.6139,-2.5095,0;1.7765,5.2074,0;5.2204,5.284,0;3.0029,1.262,0;-.8639,-2.507,0;2.6938,-1.3184,0;0,-1.0058,0;2.6938,.311,0;.0349,2.4107,0;-1.732,-1.0082,0;-1.5904,1.812,0;4.2423,5.0761,0;-.8579,-6.7674,0;-2.1591,-6.0224,0;.4412,-6.0187,0;-2.1624,-4.5178,0;.4401,-4.5142,0;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;-3.8291,-.8158,0;-3.175,-.6762,0;-4.499,-2.148,0;-4.4295,-1.4823,0;-2.3548,-1.0393,0;-2.0197,-1.6188,0;-3.4347,-3.1976,0;-4.0473,-2.9275,0;-.4922,-.0878,0;-2.56,-3.0065,0;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;-.3639,-2.5063,0;3.7858,-.5036,0;
Duplicates	CHEMBL110531_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110531_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110531_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110531_s0_t1.sdf