CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111472_s0_t1 (12507)

Formula C₂₉H₂₇N₃O₃

MW 465.55

InChIKey CNWRHUHKXZGWJT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 4.1277

PSA 64.43

MR 137.099

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.67622

PM7_Total_Energy_ev -5369.45488

PM7_Electronic_Energy_ev -51426.84162

PM7_Dipole_Debye 5.90494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev -0.349

PM7_COSMO_Area_square_ang 470.52

PM7_COSMO_Volue_cubic_ang 570.33

PM7_Electron_Affinity_ev 0.349

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 8.75

PM7_Global_Hardness_ev 4.375

PM7_Global_Softness_ev 0.22857142857142856

PM7_Chemical_Potential_ev -4.724

PM7_Electronigativity_ev 4.724

PM7_Back_Donation_Energy_ev -1.09375

PM7_Electrophilicity_ev 2.550420114285714

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

SMILES c1ccc(cc1)Cn2cnc3c2CC(N(C3)C(=O)C(c4ccccc4)c5ccccc5)C(=O)OC

Canonical_SMILES COC(=O)[C@@H]1Cc2n(cnc2CN1C(=O)C(c1ccccc1)c1ccccc1)Cc1ccccc1

InChI 1/C29H27N3O3/c1-35-29(34)26-17-25-24(30-20-31(25)18-21-11-5-2-6-12-21)19-32(26)28(33)27(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,26-27H,17-19H2,1H3

InChI_3D 1S/C29H27N3O3/c1-35-29(34)26-17-25-24(30-20-31(25)18-21-11-5-2-6-12-21)19-32(26)28(33)27(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,26-27H,17-19H2,1H3/t26-/m0/s1

AuxInfo 1/0/N:27,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,24,28,25,19,16,17,18,21,20,26,29,23,22,30,32,31,34,33,35/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(22,23)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;d20;;;s20;s21;s22s24;;s16;s17s18s23;d19s21;s23s25s26;s19s20s28;d22;d23;s22s27;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;s19;/rC:3.9332,4.1251,0;-1.5076,-6.6433,0;-5.2733,-2.8882,0;4.6045,3.3838,0;2.9544,3.92,0;-.6408,-6.1446,0;-2.3758,-6.147,0;-4.7746,-3.755,0;-4.777,-2.02,0;4.2938,2.4278,0;2.6438,2.964,0;-.6422,-5.1394,0;-2.3772,-5.1418,0;-3.7694,-3.7536,0;-3.7718,-2.0186,0;3.3119,2.2131,0;-1.5105,-4.6329,0;-3.2629,-2.8854,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;-.9845,-.1756,0;-1.5143,-1.8829,0;.868,.5079,0;.868,-1.5037,0;;-1.2885,1.5296,0;3.0029,1.262,0;-1.5129,-2.8829,0;2.6938,-1.3184,0;0,-1.0058,0;2.6938,.311,0;-1.3247,-1.1159,0;-2.381,-1.3841,0;-1.6287,.5892,0;4.0877,4.6006,0;-1.5069,-7.1433,0;-5.7733,-2.8889,0;5.0934,3.4885,0;2.6204,4.2921,0;-.2078,-6.3946,0;-2.8081,-6.3983,0;-5.0246,-4.188,0;-5.0283,-1.5877,0;4.6295,2.0572,0;2.1544,2.8615,0;-.2089,-4.8901,0;-2.8113,-4.8937,0;-3.5201,-4.187,0;-3.5237,-1.5845,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.1728,.4692,0;-1.7587,1.6997,0;-.8184,1.3595,0;-1.1184,1.9998,0;3.4784,1.1075,0;2.5273,1.4166,0;-1.0129,-2.8822,0;3.7858,-.5036,0;

Duplicates CHEMBL111472_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111472_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111472_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111472_s0_t1.sdf

Formula	C₂₉H₂₇N₃O₃
MW	465.55
InChIKey	CNWRHUHKXZGWJT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	4.1277
PSA	64.43
MR	137.099
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.67622
PM7_Total_Energy_ev	-5369.45488
PM7_Electronic_Energy_ev	-51426.84162
PM7_Dipole_Debye	5.90494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	-0.349
PM7_COSMO_Area_square_ang	470.52
PM7_COSMO_Volue_cubic_ang	570.33
PM7_Electron_Affinity_ev	0.349
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	8.75
PM7_Global_Hardness_ev	4.375
PM7_Global_Softness_ev	0.22857142857142856
PM7_Chemical_Potential_ev	-4.724
PM7_Electronigativity_ev	4.724
PM7_Back_Donation_Energy_ev	-1.09375
PM7_Electrophilicity_ev	2.550420114285714
OPENEYE_Name	methyl (6~{S})-1-benzyl-5-(2,2-diphenylacetyl)-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylate
SMILES	c1ccc(cc1)Cn2cnc3c2CC(N(C3)C(=O)C(c4ccccc4)c5ccccc5)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H]1Cc2n(cnc2CN1C(=O)C(c1ccccc1)c1ccccc1)Cc1ccccc1
InChI	1/C29H27N3O3/c1-35-29(34)26-17-25-24(30-20-31(25)18-21-11-5-2-6-12-21)19-32(26)28(33)27(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,26-27H,17-19H2,1H3
InChI_3D	1S/C29H27N3O3/c1-35-29(34)26-17-25-24(30-20-31(25)18-21-11-5-2-6-12-21)19-32(26)28(33)27(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,26-27H,17-19H2,1H3/t26-/m0/s1
AuxInfo	1/0/N:27,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,24,28,25,19,16,17,18,21,20,26,29,23,22,30,32,31,34,33,35/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(22,23)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;d20;;;s20;s21;s22s24;;s16;s17s18s23;d19s21;s23s25s26;s19s20s28;d22;d23;s22s27;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;s19;/rC:3.9332,4.1251,0;-1.5076,-6.6433,0;-5.2733,-2.8882,0;4.6045,3.3838,0;2.9544,3.92,0;-.6408,-6.1446,0;-2.3758,-6.147,0;-4.7746,-3.755,0;-4.777,-2.02,0;4.2938,2.4278,0;2.6438,2.964,0;-.6422,-5.1394,0;-2.3772,-5.1418,0;-3.7694,-3.7536,0;-3.7718,-2.0186,0;3.3119,2.2131,0;-1.5105,-4.6329,0;-3.2629,-2.8854,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;-.9845,-.1756,0;-1.5143,-1.8829,0;.868,.5079,0;.868,-1.5037,0;;-1.2885,1.5296,0;3.0029,1.262,0;-1.5129,-2.8829,0;2.6938,-1.3184,0;0,-1.0058,0;2.6938,.311,0;-1.3247,-1.1159,0;-2.381,-1.3841,0;-1.6287,.5892,0;4.0877,4.6006,0;-1.5069,-7.1433,0;-5.7733,-2.8889,0;5.0934,3.4885,0;2.6204,4.2921,0;-.2078,-6.3946,0;-2.8081,-6.3983,0;-5.0246,-4.188,0;-5.0283,-1.5877,0;4.6295,2.0572,0;2.1544,2.8615,0;-.2089,-4.8901,0;-2.8113,-4.8937,0;-3.5201,-4.187,0;-3.5237,-1.5845,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.1728,.4692,0;-1.7587,1.6997,0;-.8184,1.3595,0;-1.1184,1.9998,0;3.4784,1.1075,0;2.5273,1.4166,0;-1.0129,-2.8822,0;3.7858,-.5036,0;
Duplicates	CHEMBL111472_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111472_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111472_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111472_s0_t1.sdf