CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194453 (2537065)

Formula C₂₅H₂₄N₄O₂

MW 412.49

InChIKey QUHGIWQRVMFMSR-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 4.7142

PSA 88.32

MR 126.366

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.68074

PM7_Total_Energy_ev -4729.5321

PM7_Electronic_Energy_ev -39492.79763

PM7_Dipole_Debye 6.31602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.333

PM7_LUMO_Energy_ev -0.615

PM7_COSMO_Area_square_ang 435.88

PM7_COSMO_Volue_cubic_ang 503.3

PM7_Electron_Affinity_ev 0.615

PM7_Ionization_Energy_ev 8.333

PM7_Energy_Gap_ev 7.718

PM7_Global_Hardness_ev 3.859

PM7_Global_Softness_ev 0.2591344908007256

PM7_Chemical_Potential_ev -4.474

PM7_Electronigativity_ev 4.474

PM7_Back_Donation_Energy_ev -0.96475

PM7_Electrophilicity_ev 2.5935055713915522

OPENEYE_Name ~{N}-(2-aminophenyl)-4-[[(3~{E})-2-oxo-3-(3-pyridylmethylene)-1-piperidyl]methyl]benzamide

SMILES c1ccc(c(c1)N)NC(=O)c2ccc(cc2)CN3C(=O)C(=Cc4cccnc4)CCC3

Canonical_SMILES O=C(c1ccc(cc1)CN1CCC/C(=Cc2cccnc2)/C1=O)Nc1ccccc1N

InChI 1/C25H24N4O2/c26-22-7-1-2-8-23(22)28-24(30)20-11-9-18(10-12-20)17-29-14-4-6-21(25(29)31)15-19-5-3-13-27-16-19/h1-3,5,7-13,15-16H,4,6,14,17,26H2,(H,28,30)/f/h28H

InChI_3D 1S/C25H24N4O2/c26-22-7-1-2-8-23(22)28-24(30)20-11-9-18(10-12-20)17-29-14-4-6-21(25(29)31)15-19-5-3-13-27-16-19/h1-3,5,7-13,15-16H,4,6,14,17,26H2,(H,28,30)/b21-15+

AuxInfo 1/1/N:1,2,3,23,4,22,9,10,7,8,5,6,11,24,20,12,25,15,14,13,18,16,17,21,19,28,26,29,27,31,30/E:(9,10)(11,12)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;s2;s3;;s5d6;s4d12;s7d8;d9;d10s16;;s18;s14w18;s13;s18;s22;s23;s15;d11s12;s19s24s25;s16;s17s21;d19;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s22;s22;s23;s23;s24;s24;s25;s25;s28;s28;s29;/rC:11.9387,-4.8965,0;11.9416,-3.8965,0;-.8675,.4975,0;;7.601,-2.3938,0;8.4685,-.8913,0;6.7305,-1.8913,0;7.598,-.3887,0;11.0741,-5.399,0;11.0711,-3.3939,0;-.8675,1.5027,0;.8675,1.5027,0;8.4656,-1.8913,0;.8675,.4975,0;6.7245,-.8861,0;10.2036,-4.8964,0;10.1976,-3.8913,0;3.2485,.119,0;4.1191,-.3836,0;2.3818,-.3797,0;9.3316,-2.3913,0;3.2514,1.1191,0;4.116,1.6216,0;4.9866,1.119,0;5.8585,-.3861,0;0,2.0104,0;4.9925,.1139,0;9.339,-5.399,0;9.3316,-3.3913,0;4.1161,-1.3835,0;10.1976,-1.8913,0;12.3717,-5.1465,0;12.375,-3.6471,0;-1.3001,.2469,0;0,-.5,0;7.6017,-2.8938,0;8.9019,-.6419,0;6.2982,-2.1425,0;7.5994,.1113,0;11.0748,-5.899,0;11.0726,-2.8939,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.381,-.8797,0;3.08,1.5888,0;2.7589,1.0327,0;4.437,2.0049,0;3.7939,2.004,0;5.4793,1.0341,0;5.1566,1.5892,0;5.6085,-.8191,0;6.1085,.0469,0;8.9053,-5.1503,0;9.3405,-5.899,0;8.8986,-3.6413,0;

Duplicates CHEMBL5194453

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194453.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194453.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194453.sdf

Formula	C₂₅H₂₄N₄O₂
MW	412.49
InChIKey	QUHGIWQRVMFMSR-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	4.7142
PSA	88.32
MR	126.366
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.68074
PM7_Total_Energy_ev	-4729.5321
PM7_Electronic_Energy_ev	-39492.79763
PM7_Dipole_Debye	6.31602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.333
PM7_LUMO_Energy_ev	-0.615
PM7_COSMO_Area_square_ang	435.88
PM7_COSMO_Volue_cubic_ang	503.3
PM7_Electron_Affinity_ev	0.615
PM7_Ionization_Energy_ev	8.333
PM7_Energy_Gap_ev	7.718
PM7_Global_Hardness_ev	3.859
PM7_Global_Softness_ev	0.2591344908007256
PM7_Chemical_Potential_ev	-4.474
PM7_Electronigativity_ev	4.474
PM7_Back_Donation_Energy_ev	-0.96475
PM7_Electrophilicity_ev	2.5935055713915522
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[[(3~{E})-2-oxo-3-(3-pyridylmethylene)-1-piperidyl]methyl]benzamide
SMILES	c1ccc(c(c1)N)NC(=O)c2ccc(cc2)CN3C(=O)C(=Cc4cccnc4)CCC3
Canonical_SMILES	O=C(c1ccc(cc1)CN1CCC/C(=Cc2cccnc2)/C1=O)Nc1ccccc1N
InChI	1/C25H24N4O2/c26-22-7-1-2-8-23(22)28-24(30)20-11-9-18(10-12-20)17-29-14-4-6-21(25(29)31)15-19-5-3-13-27-16-19/h1-3,5,7-13,15-16H,4,6,14,17,26H2,(H,28,30)/f/h28H
InChI_3D	1S/C25H24N4O2/c26-22-7-1-2-8-23(22)28-24(30)20-11-9-18(10-12-20)17-29-14-4-6-21(25(29)31)15-19-5-3-13-27-16-19/h1-3,5,7-13,15-16H,4,6,14,17,26H2,(H,28,30)/b21-15+
AuxInfo	1/1/N:1,2,3,23,4,22,9,10,7,8,5,6,11,24,20,12,25,15,14,13,18,16,17,21,19,28,26,29,27,31,30/E:(9,10)(11,12)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;s2;s3;;s5d6;s4d12;s7d8;d9;d10s16;;s18;s14w18;s13;s18;s22;s23;s15;d11s12;s19s24s25;s16;s17s21;d19;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s22;s22;s23;s23;s24;s24;s25;s25;s28;s28;s29;/rC:11.9387,-4.8965,0;11.9416,-3.8965,0;-.8675,.4975,0;;7.601,-2.3938,0;8.4685,-.8913,0;6.7305,-1.8913,0;7.598,-.3887,0;11.0741,-5.399,0;11.0711,-3.3939,0;-.8675,1.5027,0;.8675,1.5027,0;8.4656,-1.8913,0;.8675,.4975,0;6.7245,-.8861,0;10.2036,-4.8964,0;10.1976,-3.8913,0;3.2485,.119,0;4.1191,-.3836,0;2.3818,-.3797,0;9.3316,-2.3913,0;3.2514,1.1191,0;4.116,1.6216,0;4.9866,1.119,0;5.8585,-.3861,0;0,2.0104,0;4.9925,.1139,0;9.339,-5.399,0;9.3316,-3.3913,0;4.1161,-1.3835,0;10.1976,-1.8913,0;12.3717,-5.1465,0;12.375,-3.6471,0;-1.3001,.2469,0;0,-.5,0;7.6017,-2.8938,0;8.9019,-.6419,0;6.2982,-2.1425,0;7.5994,.1113,0;11.0748,-5.899,0;11.0726,-2.8939,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.381,-.8797,0;3.08,1.5888,0;2.7589,1.0327,0;4.437,2.0049,0;3.7939,2.004,0;5.4793,1.0341,0;5.1566,1.5892,0;5.6085,-.8191,0;6.1085,.0469,0;8.9053,-5.1503,0;9.3405,-5.899,0;8.8986,-3.6413,0;
Duplicates	CHEMBL5194453
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194453.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194453.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194453.sdf