CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100535 (552)

Formula C₂₈H₂₉N₅O

MW 451.57

InChIKey SHRZPPGBHUQHFN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 5.2115

PSA 77.04

MR 140.805

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.67224

PM7_Total_Energy_ev -5056.0512

PM7_Electronic_Energy_ev -49898.89773

PM7_Dipole_Debye 8.16519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.61

PM7_LUMO_Energy_ev -0.436

PM7_COSMO_Area_square_ang 435.03

PM7_COSMO_Volue_cubic_ang 565.65

PM7_Electron_Affinity_ev 0.436

PM7_Ionization_Energy_ev 8.61

PM7_Energy_Gap_ev 8.174

PM7_Global_Hardness_ev 4.087

PM7_Global_Softness_ev 0.24467824810374358

PM7_Chemical_Potential_ev -4.523

PM7_Electronigativity_ev 4.523

PM7_Back_Donation_Energy_ev -1.02175

PM7_Electrophilicity_ev 2.5027561781257646

OPENEYE_Name (~{Z})-3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]-3-phenyl-prop-2-en-1-one

SMILES c1ccc(cc1)C(=CC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)c5ccc(cc5)N

Canonical_SMILES Nc1ccc(cc1)/C(=CC(=O)N1CC[C@H](CC1)Cn1c(C)nc2c1ccnc2)/c1ccccc1

InChI 1/C28H29N5O/c1-20-31-26-18-30-14-11-27(26)33(20)19-21-12-15-32(16-13-21)28(34)17-25(22-5-3-2-4-6-22)23-7-9-24(29)10-8-23/h2-11,14,17-18,21H,12-13,15-16,19,29H2,1H3

InChI_3D 1S/C28H29N5O/c1-20-31-26-18-30-14-11-27(26)33(20)19-21-12-15-32(16-13-21)28(34)17-25(22-5-3-2-4-6-22)23-7-9-24(29)10-8-23/h2-11,14,17-18,21H,12-13,15-16,19,29H2,1H3/b25-17-

AuxInfo 1/0/N:27,1,2,3,4,5,6,7,8,9,10,22,23,11,24,25,19,12,28,18,26,13,14,17,20,15,16,21,33,29,30,32,31,34/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7;s12;s10d15;s8d9;;;s13s14w19;s19;;;s22;s23;s22s23;s18;s26;s11d12;s15d18;s16s18s28;s21s24s25;s17;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s33;s33;/rC:6.799,9.0626,0;7.6838,8.5965,0;5.9499,8.5343,0;7.7198,7.5919,0;5.9859,7.5297,0;9.2988,5.7671,0;8.4857,4.2345,0;10.1868,5.2961,0;9.3737,3.7634,0;.868,.5079,0;;.868,-1.5037,0;6.8711,7.0535,0;8.4528,5.234,0;1.736,-1.0071,0;1.736,0,0;10.2288,4.2918,0;3.2858,-.5036,0;6.0593,5.5234,0;6.9069,6.0541,0;6.0952,4.524,0;3.505,3.9257,0;4.4257,2.4552,0;4.3569,4.4591,0;5.2777,2.9886,0;3.5437,2.9264,0;4.2858,-.5035,0;3.0029,1.262,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;5.2476,3.9933,0;11.7747,3.4717,0;6.9785,4.0554,0;6.7811,9.5622,0;8.1072,8.8624,0;5.5085,8.7693,0;8.1622,7.3589,0;5.5614,7.2656,0;9.2802,6.2668,0;8.0616,3.9697,0;10.6098,5.5627,0;9.3902,3.2637,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;5.6176,5.7577,0;3.0162,3.8203,0;3.3168,4.3889,0;4.7603,2.0836,0;4.1175,2.0615,0;4.0213,4.8297,0;4.6628,4.8546,0;5.7671,3.0911,0;5.4645,2.5248,0;3.0484,2.995,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;3.4784,1.1075,0;2.5273,1.4166,0;12.1985,3.737,0;11.7926,2.972,0;

Duplicates CHEMBL100535;CHEMBL101379

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100535.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100535.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100535.sdf

Formula	C₂₈H₂₉N₅O
MW	451.57
InChIKey	SHRZPPGBHUQHFN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	5.2115
PSA	77.04
MR	140.805
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.67224
PM7_Total_Energy_ev	-5056.0512
PM7_Electronic_Energy_ev	-49898.89773
PM7_Dipole_Debye	8.16519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.61
PM7_LUMO_Energy_ev	-0.436
PM7_COSMO_Area_square_ang	435.03
PM7_COSMO_Volue_cubic_ang	565.65
PM7_Electron_Affinity_ev	0.436
PM7_Ionization_Energy_ev	8.61
PM7_Energy_Gap_ev	8.174
PM7_Global_Hardness_ev	4.087
PM7_Global_Softness_ev	0.24467824810374358
PM7_Chemical_Potential_ev	-4.523
PM7_Electronigativity_ev	4.523
PM7_Back_Donation_Energy_ev	-1.02175
PM7_Electrophilicity_ev	2.5027561781257646
OPENEYE_Name	(~{Z})-3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]-3-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C(=CC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)c5ccc(cc5)N
Canonical_SMILES	Nc1ccc(cc1)/C(=CC(=O)N1CC[C@H](CC1)Cn1c(C)nc2c1ccnc2)/c1ccccc1
InChI	1/C28H29N5O/c1-20-31-26-18-30-14-11-27(26)33(20)19-21-12-15-32(16-13-21)28(34)17-25(22-5-3-2-4-6-22)23-7-9-24(29)10-8-23/h2-11,14,17-18,21H,12-13,15-16,19,29H2,1H3
InChI_3D	1S/C28H29N5O/c1-20-31-26-18-30-14-11-27(26)33(20)19-21-12-15-32(16-13-21)28(34)17-25(22-5-3-2-4-6-22)23-7-9-24(29)10-8-23/h2-11,14,17-18,21H,12-13,15-16,19,29H2,1H3/b25-17-
AuxInfo	1/0/N:27,1,2,3,4,5,6,7,8,9,10,22,23,11,24,25,19,12,28,18,26,13,14,17,20,15,16,21,33,29,30,32,31,34/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7;s12;s10d15;s8d9;;;s13s14w19;s19;;;s22;s23;s22s23;s18;s26;s11d12;s15d18;s16s18s28;s21s24s25;s17;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s33;s33;/rC:6.799,9.0626,0;7.6838,8.5965,0;5.9499,8.5343,0;7.7198,7.5919,0;5.9859,7.5297,0;9.2988,5.7671,0;8.4857,4.2345,0;10.1868,5.2961,0;9.3737,3.7634,0;.868,.5079,0;;.868,-1.5037,0;6.8711,7.0535,0;8.4528,5.234,0;1.736,-1.0071,0;1.736,0,0;10.2288,4.2918,0;3.2858,-.5036,0;6.0593,5.5234,0;6.9069,6.0541,0;6.0952,4.524,0;3.505,3.9257,0;4.4257,2.4552,0;4.3569,4.4591,0;5.2777,2.9886,0;3.5437,2.9264,0;4.2858,-.5035,0;3.0029,1.262,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;5.2476,3.9933,0;11.7747,3.4717,0;6.9785,4.0554,0;6.7811,9.5622,0;8.1072,8.8624,0;5.5085,8.7693,0;8.1622,7.3589,0;5.5614,7.2656,0;9.2802,6.2668,0;8.0616,3.9697,0;10.6098,5.5627,0;9.3902,3.2637,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;5.6176,5.7577,0;3.0162,3.8203,0;3.3168,4.3889,0;4.7603,2.0836,0;4.1175,2.0615,0;4.0213,4.8297,0;4.6628,4.8546,0;5.7671,3.0911,0;5.4645,2.5248,0;3.0484,2.995,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;3.4784,1.1075,0;2.5273,1.4166,0;12.1985,3.737,0;11.7926,2.972,0;
Duplicates	CHEMBL100535;CHEMBL101379
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100535.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100535.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100535.sdf