CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110471 (11317)

Formula C₂₉H₂₇N₃O₄

MW 481.55

InChIKey AVNPQIJSWMBPPU-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 9

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 3.05

logP 4.0479

PSA 84.66

MR 139.271

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.4191

PM7_Total_Energy_ev -5664.85638

PM7_Electronic_Energy_ev -53648.80758

PM7_Dipole_Debye 6.12298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev -0.277

PM7_COSMO_Area_square_ang 479.49

PM7_COSMO_Volue_cubic_ang 581.14

PM7_Electron_Affinity_ev 0.277

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 8.89

PM7_Global_Hardness_ev 4.445

PM7_Global_Softness_ev 0.2249718785151856

PM7_Chemical_Potential_ev -4.722

PM7_Electronigativity_ev 4.722

PM7_Back_Donation_Energy_ev -1.11125

PM7_Electrophilicity_ev 2.508130933633296

OPENEYE_Name (6~{S})-5-(2,2-diphenylacetyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylic acid

SMILES c1ccc(cc1)C(c2ccccc2)C(=O)N3Cc4c(n(cn4)Cc5ccc(cc5)OC)CC3C(=O)O

Canonical_SMILES COc1ccc(cc1)Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)C(c1ccccc1)c1ccccc1

InChI 1/C29H27N3O4/c1-36-23-14-12-20(13-15-23)17-31-19-30-24-18-32(26(29(34)35)16-25(24)31)28(33)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,19,26-27H,16-18H2,1H3,(H,34,35)/f/h34H

InChI_3D 1S/C29H27N3O4/c1-36-23-14-12-20(13-15-23)17-31-19-30-24-18-32(26(29(34)35)16-25(24)31)28(33)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,19,26-27H,16-18H2,1H3,(H,34,35)/t26-/m0/s1

AuxInfo 1/1/N:27,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,28,24,15,16,17,18,19,20,21,26,29,23,22,30,31,32,34,33,35,36/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(21,22)(34,35)/F:27,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,28,24,15,16,17,18,19,20,21,26,29,23,22,30,31,32,34,35,33,36/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(21,22)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;s11d12;d7s8;d9s10;s13d14;;d20;;;s20;s21;s22s25;;s16;s17s18s23;d15s20;s15s21s28;s23s24s26;d22;d23;s22;s19s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s35;/rC:-.8586,-6.2674,0;-4.6243,-2.5123,0;.0082,-5.7687,0;-1.7268,-5.7711,0;-4.1256,-3.3791,0;-4.128,-1.6441,0;.0067,-4.7635,0;-1.7283,-4.7659,0;-3.1204,-3.3777,0;-3.1228,-1.6427,0;4.2907,2.4181,0;2.6406,2.9543,0;4.6013,3.3741,0;2.9513,3.9103,0;3.2858,-.5036,0;3.3119,2.2131,0;-.8615,-4.257,0;-2.6139,-2.5095,0;3.9332,4.1251,0;1.736,-1.0071,0;1.736,0,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;5.2204,5.284,0;3.0029,1.262,0;-.8639,-2.507,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;-1.5904,1.812,0;-1.732,-1.0082,0;.0349,2.4107,0;4.2423,5.0761,0;-.8579,-6.7674,0;-5.1243,-2.513,0;.4412,-6.0187,0;-2.1591,-6.0224,0;-4.3756,-3.8121,0;-4.3793,-1.2118,0;.4401,-4.5142,0;-2.1624,-4.5178,0;-2.8711,-3.8111,0;-2.8747,-1.2086,0;4.6247,2.0461,0;2.1517,2.8497,0;5.0907,3.4766,0;2.6156,4.2809,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;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;-.1379,2.8798,0;

Duplicates CHEMBL110471

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110471.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110471.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110471.sdf

Formula	C₂₉H₂₇N₃O₄
MW	481.55
InChIKey	AVNPQIJSWMBPPU-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	9
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	3.05
logP	4.0479
PSA	84.66
MR	139.271
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.4191
PM7_Total_Energy_ev	-5664.85638
PM7_Electronic_Energy_ev	-53648.80758
PM7_Dipole_Debye	6.12298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	-0.277
PM7_COSMO_Area_square_ang	479.49
PM7_COSMO_Volue_cubic_ang	581.14
PM7_Electron_Affinity_ev	0.277
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	8.89
PM7_Global_Hardness_ev	4.445
PM7_Global_Softness_ev	0.2249718785151856
PM7_Chemical_Potential_ev	-4.722
PM7_Electronigativity_ev	4.722
PM7_Back_Donation_Energy_ev	-1.11125
PM7_Electrophilicity_ev	2.508130933633296
OPENEYE_Name	(6~{S})-5-(2,2-diphenylacetyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILES	c1ccc(cc1)C(c2ccccc2)C(=O)N3Cc4c(n(cn4)Cc5ccc(cc5)OC)CC3C(=O)O
Canonical_SMILES	COc1ccc(cc1)Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)C(c1ccccc1)c1ccccc1
InChI	1/C29H27N3O4/c1-36-23-14-12-20(13-15-23)17-31-19-30-24-18-32(26(29(34)35)16-25(24)31)28(33)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,19,26-27H,16-18H2,1H3,(H,34,35)/f/h34H
InChI_3D	1S/C29H27N3O4/c1-36-23-14-12-20(13-15-23)17-31-19-30-24-18-32(26(29(34)35)16-25(24)31)28(33)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,19,26-27H,16-18H2,1H3,(H,34,35)/t26-/m0/s1
AuxInfo	1/1/N:27,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,28,24,15,16,17,18,19,20,21,26,29,23,22,30,31,32,34,33,35,36/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(21,22)(34,35)/F:27,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,28,24,15,16,17,18,19,20,21,26,29,23,22,30,31,32,34,35,33,36/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(21,22)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;s11d12;d7s8;d9s10;s13d14;;d20;;;s20;s21;s22s25;;s16;s17s18s23;d15s20;s15s21s28;s23s24s26;d22;d23;s22;s19s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s35;/rC:-.8586,-6.2674,0;-4.6243,-2.5123,0;.0082,-5.7687,0;-1.7268,-5.7711,0;-4.1256,-3.3791,0;-4.128,-1.6441,0;.0067,-4.7635,0;-1.7283,-4.7659,0;-3.1204,-3.3777,0;-3.1228,-1.6427,0;4.2907,2.4181,0;2.6406,2.9543,0;4.6013,3.3741,0;2.9513,3.9103,0;3.2858,-.5036,0;3.3119,2.2131,0;-.8615,-4.257,0;-2.6139,-2.5095,0;3.9332,4.1251,0;1.736,-1.0071,0;1.736,0,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;5.2204,5.284,0;3.0029,1.262,0;-.8639,-2.507,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;-1.5904,1.812,0;-1.732,-1.0082,0;.0349,2.4107,0;4.2423,5.0761,0;-.8579,-6.7674,0;-5.1243,-2.513,0;.4412,-6.0187,0;-2.1591,-6.0224,0;-4.3756,-3.8121,0;-4.3793,-1.2118,0;.4401,-4.5142,0;-2.1624,-4.5178,0;-2.8711,-3.8111,0;-2.8747,-1.2086,0;4.6247,2.0461,0;2.1517,2.8497,0;5.0907,3.4766,0;2.6156,4.2809,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;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;-.1379,2.8798,0;
Duplicates	CHEMBL110471
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110471.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110471.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110471.sdf