CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186268_p0 (2528106)

Formula C₂₉H₃₁N₅

MW 449.6

InChIKey YELBNEVEPNGEGQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 5.95708

PSA 70.87

MR 142.919

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.59225

PM7_Total_Energy_ev -4910.17514

PM7_Electronic_Energy_ev -48943.25752

PM7_Dipole_Debye 5.96233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -1.524

PM7_COSMO_Area_square_ang 462.5

PM7_COSMO_Volue_cubic_ang 576.55

PM7_Electron_Affinity_ev 1.524

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 7.173

PM7_Global_Hardness_ev 3.5865

PM7_Global_Softness_ev 0.27882336539802033

PM7_Chemical_Potential_ev -5.1105

PM7_Electronigativity_ev 5.1105

PM7_Back_Donation_Energy_ev -0.896625

PM7_Electrophilicity_ev 3.6410442283563365

OPENEYE_Name 4-[5-[4-[(4-amino-1-piperidyl)methyl]-2,6-dimethyl-phenyl]-3-methyl-imidazol-4-yl]naphthalene-1-carbonitrile

SMILES C(#N)c1ccc(c2c1cccc2)c3c(ncn3C)c4c(cc(cc4C)CN5CCC(CC5)N)C

Canonical_SMILES N#Cc1ccc(c2c1cccc2)c1n(C)cnc1c1c(C)cc(cc1C)CN1CCC(CC1)N

InChI 1/C29H31N5/c1-19-14-21(17-34-12-10-23(31)11-13-34)15-20(2)27(19)28-29(33(3)18-32-28)26-9-8-22(16-30)24-6-4-5-7-25(24)26/h4-9,14-15,18,23H,10-13,17,31H2,1-3H3

InChI_3D 1S/C29H31N5/c1-19-14-21(17-34-12-10-23(31)11-13-34)15-20(2)27(19)28-29(33(3)18-32-28)26-9-8-22(16-30)24-6-4-5-7-25(24)26/h4-9,14-15,18,23H,10-13,17,31H2,1-3H3

AuxInfo 1/0/N:26,27,28,2,3,5,6,4,7,21,22,23,24,8,9,1,29,10,17,18,16,11,25,12,13,14,15,19,20,30,34,31,32,33/E:(1,2)(10,11)(12,13)(14,15)(19,20)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;;;;s1d4;d5s11;d6s12;d7s13;;d8s9;s8d15;d9s15;s15;s14d19;;;s21;s22;s21s22;s17;s18;;s16;t1;d10s19;s10s20s28;s23s24s29;s25;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s34;s34;/rC:5.332,6.9041,0;4.6953,9.8402,0;3.7371,10.1458,0;3.6371,6.5304,0;4.9058,8.8621,0;2.9896,9.4733,0;2.6794,6.8373,0;-.8653,4.5117,0;.8698,4.5143,0;-.5151,9.3059,0;4.3792,7.2079,0;4.1673,8.1853,0;3.2096,8.4921,0;2.4639,7.8217,0;.0001,6.0156,0;0,4.0104,0;-.8697,5.5117,0;.8743,5.5194,0;-.0076,7.7655,0;.7981,8.358,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7372,6.0092,0;1.7396,6.0207,0;1.0758,10.1193,0;0,3.0104,0;6.2847,6.6003,0;-.8195,8.3517,0;.4893,9.3094,0;0,2.0104,0;1.1236,-1.3417,0;5.0655,10.1762,0;3.632,10.6346,0;3.7438,6.0419,0;5.3822,8.7102,0;2.5132,9.6253,0;2.3095,6.5008,0;-1.298,4.261,0;1.3024,4.2636,0;-.8108,9.7091,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.4884,6.4429,0;-1.9859,5.5754,0;-2.1709,6.2579,0;1.9902,5.588,0;1.4889,6.4533,0;2.1722,6.2713,0;1.4808,9.826,0;.6709,10.4126,0;1.3691,10.5243,0;.5,3.0104,0;-.5,3.0104,0;1.6161,-1.2553,0;.9521,-1.8113,0;

Duplicates CHEMBL5186268_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186268_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186268_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186268_p0.sdf

Formula	C₂₉H₃₁N₅
MW	449.6
InChIKey	YELBNEVEPNGEGQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	5.95708
PSA	70.87
MR	142.919
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.59225
PM7_Total_Energy_ev	-4910.17514
PM7_Electronic_Energy_ev	-48943.25752
PM7_Dipole_Debye	5.96233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-1.524
PM7_COSMO_Area_square_ang	462.5
PM7_COSMO_Volue_cubic_ang	576.55
PM7_Electron_Affinity_ev	1.524
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	7.173
PM7_Global_Hardness_ev	3.5865
PM7_Global_Softness_ev	0.27882336539802033
PM7_Chemical_Potential_ev	-5.1105
PM7_Electronigativity_ev	5.1105
PM7_Back_Donation_Energy_ev	-0.896625
PM7_Electrophilicity_ev	3.6410442283563365
OPENEYE_Name	4-[5-[4-[(4-amino-1-piperidyl)methyl]-2,6-dimethyl-phenyl]-3-methyl-imidazol-4-yl]naphthalene-1-carbonitrile
SMILES	C(#N)c1ccc(c2c1cccc2)c3c(ncn3C)c4c(cc(cc4C)CN5CCC(CC5)N)C
Canonical_SMILES	N#Cc1ccc(c2c1cccc2)c1n(C)cnc1c1c(C)cc(cc1C)CN1CCC(CC1)N
InChI	1/C29H31N5/c1-19-14-21(17-34-12-10-23(31)11-13-34)15-20(2)27(19)28-29(33(3)18-32-28)26-9-8-22(16-30)24-6-4-5-7-25(24)26/h4-9,14-15,18,23H,10-13,17,31H2,1-3H3
InChI_3D	1S/C29H31N5/c1-19-14-21(17-34-12-10-23(31)11-13-34)15-20(2)27(19)28-29(33(3)18-32-28)26-9-8-22(16-30)24-6-4-5-7-25(24)26/h4-9,14-15,18,23H,10-13,17,31H2,1-3H3
AuxInfo	1/0/N:26,27,28,2,3,5,6,4,7,21,22,23,24,8,9,1,29,10,17,18,16,11,25,12,13,14,15,19,20,30,34,31,32,33/E:(1,2)(10,11)(12,13)(14,15)(19,20)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;;;;s1d4;d5s11;d6s12;d7s13;;d8s9;s8d15;d9s15;s15;s14d19;;;s21;s22;s21s22;s17;s18;;s16;t1;d10s19;s10s20s28;s23s24s29;s25;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s34;s34;/rC:5.332,6.9041,0;4.6953,9.8402,0;3.7371,10.1458,0;3.6371,6.5304,0;4.9058,8.8621,0;2.9896,9.4733,0;2.6794,6.8373,0;-.8653,4.5117,0;.8698,4.5143,0;-.5151,9.3059,0;4.3792,7.2079,0;4.1673,8.1853,0;3.2096,8.4921,0;2.4639,7.8217,0;.0001,6.0156,0;0,4.0104,0;-.8697,5.5117,0;.8743,5.5194,0;-.0076,7.7655,0;.7981,8.358,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7372,6.0092,0;1.7396,6.0207,0;1.0758,10.1193,0;0,3.0104,0;6.2847,6.6003,0;-.8195,8.3517,0;.4893,9.3094,0;0,2.0104,0;1.1236,-1.3417,0;5.0655,10.1762,0;3.632,10.6346,0;3.7438,6.0419,0;5.3822,8.7102,0;2.5132,9.6253,0;2.3095,6.5008,0;-1.298,4.261,0;1.3024,4.2636,0;-.8108,9.7091,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.4884,6.4429,0;-1.9859,5.5754,0;-2.1709,6.2579,0;1.9902,5.588,0;1.4889,6.4533,0;2.1722,6.2713,0;1.4808,9.826,0;.6709,10.4126,0;1.3691,10.5243,0;.5,3.0104,0;-.5,3.0104,0;1.6161,-1.2553,0;.9521,-1.8113,0;
Duplicates	CHEMBL5186268_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186268_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186268_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186268_p0.sdf