CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187516 (2529439)

Formula C₂₅H₂₄N₄O₂

MW 412.49

InChIKey ONWKDUMXJKGCKY-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 15.31756

PM7_Total_Energy_ev -4729.54765

PM7_Electronic_Energy_ev -39483.02826

PM7_Dipole_Debye 4.33924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.358

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 435.23

PM7_COSMO_Volue_cubic_ang 502.34

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 8.358

PM7_Energy_Gap_ev 7.723

PM7_Global_Hardness_ev 3.8615

PM7_Global_Softness_ev 0.25896672277612326

PM7_Chemical_Potential_ev -4.4965

PM7_Electronigativity_ev 4.4965

PM7_Back_Donation_Energy_ev -0.965375

PM7_Electrophilicity_ev 2.6179609283957013

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

SMILES c1ccc(c(c1)N)NC(=O)c2ccc(cc2)CN3C(=O)C(=Cc4ccncc4)CCC3

Canonical_SMILES O=C(c1ccc(cc1)CN1CCC/C(=Cc2ccncc2)/C1=O)Nc1ccccc1N

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

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

AuxInfo 1/1/N:1,2,23,22,7,8,5,6,3,4,9,10,11,12,24,20,25,14,15,13,18,16,17,21,19,28,26,29,27,31,30/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;;d9;s10;s3d4;s9d10;s5d6;d7;d8s16;;s18;s14w18;s13;s18;s22;s23;s15;s11d12;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:.8821,-12.2837,0;1.7488,-11.7849,0;.8733,-7.2758,0;2.6083,-7.2733,0;.8719,-6.2706,0;2.6069,-6.2681,0;.0138,-11.7874,0;1.7474,-10.7797,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7415,-7.772,0;;1.7386,-5.7616,0;.0124,-10.7822,0;.8791,-10.2733,0;.866,-2.25,0;.8675,-3.2552,0;0,-1.75,0;1.743,-8.772,0;1.7328,-1.7512,0;2.601,-2.2475,0;2.6025,-3.2527,0;1.7372,-4.7616,0;0,2.0104,0;1.7357,-3.7616,0;-.8558,-10.2861,0;.8777,-9.2733,0;.0007,-3.7539,0;2.6097,-9.2708,0;.8828,-12.7837,0;2.1819,-12.0349,0;.441,-7.5271,0;3.0413,-7.5233,0;.4378,-6.0225,0;3.0402,-6.0187,0;-.4184,-12.0387,0;2.1808,-10.5304,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-2,0;2.0533,-1.3674,0;1.4112,-1.3684,0;3.0936,-2.3331,0;2.7704,-1.7771,0;2.776,-3.7216,0;3.0946,-3.1642,0;1.2372,-4.7624,0;2.2372,-4.7609,0;-.858,-9.7861,0;-1.2877,-10.538,0;.4443,-9.0239,0;

Duplicates CHEMBL5187516

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187516.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187516.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187516.sdf

Formula	C₂₅H₂₄N₄O₂
MW	412.49
InChIKey	ONWKDUMXJKGCKY-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	15.31756
PM7_Total_Energy_ev	-4729.54765
PM7_Electronic_Energy_ev	-39483.02826
PM7_Dipole_Debye	4.33924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.358
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	435.23
PM7_COSMO_Volue_cubic_ang	502.34
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	8.358
PM7_Energy_Gap_ev	7.723
PM7_Global_Hardness_ev	3.8615
PM7_Global_Softness_ev	0.25896672277612326
PM7_Chemical_Potential_ev	-4.4965
PM7_Electronigativity_ev	4.4965
PM7_Back_Donation_Energy_ev	-0.965375
PM7_Electrophilicity_ev	2.6179609283957013
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[[(3~{E})-2-oxo-3-(4-pyridylmethylene)-1-piperidyl]methyl]benzamide
SMILES	c1ccc(c(c1)N)NC(=O)c2ccc(cc2)CN3C(=O)C(=Cc4ccncc4)CCC3
Canonical_SMILES	O=C(c1ccc(cc1)CN1CCC/C(=Cc2ccncc2)/C1=O)Nc1ccccc1N
InChI	1/C25H24N4O2/c26-22-5-1-2-6-23(22)28-24(30)20-9-7-19(8-10-20)17-29-15-3-4-21(25(29)31)16-18-11-13-27-14-12-18/h1-2,5-14,16H,3-4,15,17,26H2,(H,28,30)/f/h28H
InChI_3D	1S/C25H24N4O2/c26-22-5-1-2-6-23(22)28-24(30)20-9-7-19(8-10-20)17-29-15-3-4-21(25(29)31)16-18-11-13-27-14-12-18/h1-2,5-14,16H,3-4,15,17,26H2,(H,28,30)/b21-16+
AuxInfo	1/1/N:1,2,23,22,7,8,5,6,3,4,9,10,11,12,24,20,25,14,15,13,18,16,17,21,19,28,26,29,27,31,30/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;;d9;s10;s3d4;s9d10;s5d6;d7;d8s16;;s18;s14w18;s13;s18;s22;s23;s15;s11d12;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:.8821,-12.2837,0;1.7488,-11.7849,0;.8733,-7.2758,0;2.6083,-7.2733,0;.8719,-6.2706,0;2.6069,-6.2681,0;.0138,-11.7874,0;1.7474,-10.7797,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7415,-7.772,0;;1.7386,-5.7616,0;.0124,-10.7822,0;.8791,-10.2733,0;.866,-2.25,0;.8675,-3.2552,0;0,-1.75,0;1.743,-8.772,0;1.7328,-1.7512,0;2.601,-2.2475,0;2.6025,-3.2527,0;1.7372,-4.7616,0;0,2.0104,0;1.7357,-3.7616,0;-.8558,-10.2861,0;.8777,-9.2733,0;.0007,-3.7539,0;2.6097,-9.2708,0;.8828,-12.7837,0;2.1819,-12.0349,0;.441,-7.5271,0;3.0413,-7.5233,0;.4378,-6.0225,0;3.0402,-6.0187,0;-.4184,-12.0387,0;2.1808,-10.5304,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-2,0;2.0533,-1.3674,0;1.4112,-1.3684,0;3.0936,-2.3331,0;2.7704,-1.7771,0;2.776,-3.7216,0;3.0946,-3.1642,0;1.2372,-4.7624,0;2.2372,-4.7609,0;-.858,-9.7861,0;-1.2877,-10.538,0;.4443,-9.0239,0;
Duplicates	CHEMBL5187516
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187516.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187516.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187516.sdf