CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111478 (12512)

Formula C₂₉H₂₆FN₃O₄

MW 499.54

InChIKey HDUOKSCVVVIKCB-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

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 3.18

logP 4.187

PSA 84.66

MR 139.229

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.66037

PM7_Total_Energy_ev -6116.90955

PM7_Electronic_Energy_ev -56625.10291

PM7_Dipole_Debye 6.47722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.228

PM7_LUMO_Energy_ev -0.586

PM7_COSMO_Area_square_ang 486.21

PM7_COSMO_Volue_cubic_ang 588.02

PM7_Electron_Affinity_ev 0.586

PM7_Ionization_Energy_ev 9.228

PM7_Energy_Gap_ev 8.642

PM7_Global_Hardness_ev 4.321

PM7_Global_Softness_ev 0.23142791020597084

PM7_Chemical_Potential_ev -4.907

PM7_Electronigativity_ev 4.907

PM7_Back_Donation_Energy_ev -1.08025

PM7_Electrophilicity_ev 2.7862357093265446

OPENEYE_Name (6~{S})-5-(2,2-diphenylacetyl)-1-[(3-fluoro-4-methoxy-phenyl)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(c(c5)F)OC)CC3C(=O)O

Canonical_SMILES COc1ccc(cc1F)Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)C(c1ccccc1)c1ccccc1

InChI 1/C29H26FN3O4/c1-37-26-13-12-19(14-22(26)30)16-32-18-31-23-17-33(25(29(35)36)15-24(23)32)28(34)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-14,18,25,27H,15-17H2,1H3,(H,35,36)/f/h35H

InChI_3D 1S/C29H26FN3O4/c1-37-26-13-12-19(14-22(26)30)16-32-18-31-23-17-33(25(29(35)36)15-24(23)32)28(34)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-14,18,25,27H,15-17H2,1H3,(H,35,36)/t25-/m0/s1

AuxInfo 1/1/N:27,1,2,3,4,5,6,7,8,9,10,11,12,13,25,28,24,14,17,15,16,19,20,21,26,18,29,23,22,37,30,31,32,34,33,35,36/E:(2,3)(4,5,6,7)(8,9,10,11)(20,21)(35,36)/F:27,1,2,3,4,5,6,7,8,9,10,11,12,13,25,28,24,14,17,15,16,19,20,21,26,18,29,23,22,37,30,31,32,34,35,33,36/E:(2,3)(4,5,6,7)(8,9,10,11)(20,21)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;d7s8;d9s10;s11d13;s12;s13d18;;d20;;;s20;s21;s22s25;;s17;s15s16s23;d14s20;s14s21s28;s23s24s26;d22;d23;s22;s18s27;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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;2.6439,2.9573,0;2.9488,3.9097,0;4.2948,2.4235,0;3.2858,-.5036,0;-.8615,-4.257,0;-2.6139,-2.5095,0;3.3119,2.2131,0;3.9317,4.12,0;4.6097,3.378,0;1.736,-1.0071,0;1.736,0,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;3.5642,5.8127,0;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;4.2366,5.0724,0;5.5876,3.5873,0;-.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;2.1549,2.8526,0;2.6131,4.2803,0;4.6288,2.0514,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;3.1941,5.4765,0;3.9343,6.1488,0;3.228,6.1828,0;3.4784,1.1075,0;2.5273,1.4166,0;-.3639,-2.5063,0;-.1379,2.8798,0;

Duplicates CHEMBL111478

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111478.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111478.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111478.sdf

Formula	C₂₉H₂₆FN₃O₄
MW	499.54
InChIKey	HDUOKSCVVVIKCB-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
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	3.18
logP	4.187
PSA	84.66
MR	139.229
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.66037
PM7_Total_Energy_ev	-6116.90955
PM7_Electronic_Energy_ev	-56625.10291
PM7_Dipole_Debye	6.47722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.228
PM7_LUMO_Energy_ev	-0.586
PM7_COSMO_Area_square_ang	486.21
PM7_COSMO_Volue_cubic_ang	588.02
PM7_Electron_Affinity_ev	0.586
PM7_Ionization_Energy_ev	9.228
PM7_Energy_Gap_ev	8.642
PM7_Global_Hardness_ev	4.321
PM7_Global_Softness_ev	0.23142791020597084
PM7_Chemical_Potential_ev	-4.907
PM7_Electronigativity_ev	4.907
PM7_Back_Donation_Energy_ev	-1.08025
PM7_Electrophilicity_ev	2.7862357093265446
OPENEYE_Name	(6~{S})-5-(2,2-diphenylacetyl)-1-[(3-fluoro-4-methoxy-phenyl)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(c(c5)F)OC)CC3C(=O)O
Canonical_SMILES	COc1ccc(cc1F)Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)C(c1ccccc1)c1ccccc1
InChI	1/C29H26FN3O4/c1-37-26-13-12-19(14-22(26)30)16-32-18-31-23-17-33(25(29(35)36)15-24(23)32)28(34)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-14,18,25,27H,15-17H2,1H3,(H,35,36)/f/h35H
InChI_3D	1S/C29H26FN3O4/c1-37-26-13-12-19(14-22(26)30)16-32-18-31-23-17-33(25(29(35)36)15-24(23)32)28(34)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-14,18,25,27H,15-17H2,1H3,(H,35,36)/t25-/m0/s1
AuxInfo	1/1/N:27,1,2,3,4,5,6,7,8,9,10,11,12,13,25,28,24,14,17,15,16,19,20,21,26,18,29,23,22,37,30,31,32,34,33,35,36/E:(2,3)(4,5,6,7)(8,9,10,11)(20,21)(35,36)/F:27,1,2,3,4,5,6,7,8,9,10,11,12,13,25,28,24,14,17,15,16,19,20,21,26,18,29,23,22,37,30,31,32,34,35,33,36/E:(2,3)(4,5,6,7)(8,9,10,11)(20,21)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;d7s8;d9s10;s11d13;s12;s13d18;;d20;;;s20;s21;s22s25;;s17;s15s16s23;d14s20;s14s21s28;s23s24s26;d22;d23;s22;s18s27;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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;2.6439,2.9573,0;2.9488,3.9097,0;4.2948,2.4235,0;3.2858,-.5036,0;-.8615,-4.257,0;-2.6139,-2.5095,0;3.3119,2.2131,0;3.9317,4.12,0;4.6097,3.378,0;1.736,-1.0071,0;1.736,0,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;3.5642,5.8127,0;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;4.2366,5.0724,0;5.5876,3.5873,0;-.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;2.1549,2.8526,0;2.6131,4.2803,0;4.6288,2.0514,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;3.1941,5.4765,0;3.9343,6.1488,0;3.228,6.1828,0;3.4784,1.1075,0;2.5273,1.4166,0;-.3639,-2.5063,0;-.1379,2.8798,0;
Duplicates	CHEMBL111478
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111478.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111478.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111478.sdf