CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112079 (13209)

Formula C₂₈H₂₈N₄O

MW 436.56

InChIKey FKXPPQNTJJVEBD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.04

logP 6.40208

PSA 54.08

MR 132.322

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.11766

PM7_Total_Energy_ev -4854.80704

PM7_Electronic_Energy_ev -44675.56038

PM7_Dipole_Debye 3.78671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.922

PM7_LUMO_Energy_ev -1.309

PM7_COSMO_Area_square_ang 464.92

PM7_COSMO_Volue_cubic_ang 568.32

PM7_Electron_Affinity_ev 1.309

PM7_Ionization_Energy_ev 7.922

PM7_Energy_Gap_ev 6.613

PM7_Global_Hardness_ev 3.3065

PM7_Global_Softness_ev 0.3024345985180705

PM7_Chemical_Potential_ev -4.6155

PM7_Electronigativity_ev 4.6155

PM7_Back_Donation_Energy_ev -0.826625

PM7_Electrophilicity_ev 3.221357969151671

OPENEYE_Name 4-[[5-[(~{N}-butyl-4-phenoxy-anilino)methyl]imidazol-1-yl]methyl]benzonitrile

SMILES C(#N)c1ccc(cc1)Cn2cncc2CN(c3ccc(cc3)Oc4ccccc4)CCCC

Canonical_SMILES CCCCN(c1ccc(cc1)Oc1ccccc1)Cc1cncn1Cc1ccc(cc1)C#N

InChI 1/C28H28N4O/c1-2-3-17-31(25-13-15-28(16-14-25)33-27-7-5-4-6-8-27)21-26-19-30-22-32(26)20-24-11-9-23(18-29)10-12-24/h4-16,19,22H,2-3,17,20-21H2,1H3

InChI_3D 1S/C28H28N4O/c1-2-3-17-31(25-13-15-28(16-14-25)33-27-7-5-4-6-8-27)21-26-19-30-22-32(26)20-24-11-9-23(18-29)10-12-24/h4-16,19,22H,2-3,17,20-21H2,1H3

AuxInfo 1/0/N:23,26,27,2,3,4,11,12,5,6,7,8,9,10,13,14,28,1,15,24,25,16,17,18,19,22,20,21,29,30,32,31,33/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;;;s3;d4;d9;s10;;;s1s5d6;s7d8;s9d10;d11s12;s13d14;d15;;s18;s22;s23;s26;s27;t1;s15d16;s16s22s24;s19s25s28;s20s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:.493,6.553,0;-8.7649,.0452,0;-8.024,.7168,0;-8.5595,-.9335,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;-2.7406,-.0777,0;-3.902,1.2112,0;-7.0678,.4066,0;-7.6033,-1.2437,0;-3.4874,-.7506,0;-4.6488,.5383,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-2.9517,.8998,0;-6.8527,-.5753,0;-4.4452,-.446,0;-.3065,.9519,0;-3.042,5.4815,0;.4992,2.5426,0;-1.2577,1.2606,0;-2.8337,4.5034,0;-2.6254,3.5253,0;-2.4171,2.5473,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-2.2089,1.5692,0;-5.1881,-1.1154,0;-9.2405,.1995,0;-8.1288,1.2057,0;-8.9314,-1.2676,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-2.2648,-.2313,0;-4.0055,1.7004,0;-6.6974,.7424,0;-7.5006,-1.7331,0;-3.3818,-1.2393,0;-5.1239,.694,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.531,5.3773,0;-2.553,5.5856,0;-3.1462,5.9705,0;.9992,2.5434,0;-.0008,2.5418,0;-1.1034,1.7361,0;-1.412,.785,0;-2.3447,4.6075,0;-3.3228,4.3993,0;-2.1364,3.6295,0;-3.1145,3.4212,0;-1.9281,2.6514,0;-2.9062,2.4431,0;

Duplicates CHEMBL112079

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112079.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112079.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112079.sdf

Formula	C₂₈H₂₈N₄O
MW	436.56
InChIKey	FKXPPQNTJJVEBD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.04
logP	6.40208
PSA	54.08
MR	132.322
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.11766
PM7_Total_Energy_ev	-4854.80704
PM7_Electronic_Energy_ev	-44675.56038
PM7_Dipole_Debye	3.78671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.922
PM7_LUMO_Energy_ev	-1.309
PM7_COSMO_Area_square_ang	464.92
PM7_COSMO_Volue_cubic_ang	568.32
PM7_Electron_Affinity_ev	1.309
PM7_Ionization_Energy_ev	7.922
PM7_Energy_Gap_ev	6.613
PM7_Global_Hardness_ev	3.3065
PM7_Global_Softness_ev	0.3024345985180705
PM7_Chemical_Potential_ev	-4.6155
PM7_Electronigativity_ev	4.6155
PM7_Back_Donation_Energy_ev	-0.826625
PM7_Electrophilicity_ev	3.221357969151671
OPENEYE_Name	4-[[5-[(~{N}-butyl-4-phenoxy-anilino)methyl]imidazol-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)Cn2cncc2CN(c3ccc(cc3)Oc4ccccc4)CCCC
Canonical_SMILES	CCCCN(c1ccc(cc1)Oc1ccccc1)Cc1cncn1Cc1ccc(cc1)C#N
InChI	1/C28H28N4O/c1-2-3-17-31(25-13-15-28(16-14-25)33-27-7-5-4-6-8-27)21-26-19-30-22-32(26)20-24-11-9-23(18-29)10-12-24/h4-16,19,22H,2-3,17,20-21H2,1H3
InChI_3D	1S/C28H28N4O/c1-2-3-17-31(25-13-15-28(16-14-25)33-27-7-5-4-6-8-27)21-26-19-30-22-32(26)20-24-11-9-23(18-29)10-12-24/h4-16,19,22H,2-3,17,20-21H2,1H3
AuxInfo	1/0/N:23,26,27,2,3,4,11,12,5,6,7,8,9,10,13,14,28,1,15,24,25,16,17,18,19,22,20,21,29,30,32,31,33/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;;;s3;d4;d9;s10;;;s1s5d6;s7d8;s9d10;d11s12;s13d14;d15;;s18;s22;s23;s26;s27;t1;s15d16;s16s22s24;s19s25s28;s20s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:.493,6.553,0;-8.7649,.0452,0;-8.024,.7168,0;-8.5595,-.9335,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;-2.7406,-.0777,0;-3.902,1.2112,0;-7.0678,.4066,0;-7.6033,-1.2437,0;-3.4874,-.7506,0;-4.6488,.5383,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-2.9517,.8998,0;-6.8527,-.5753,0;-4.4452,-.446,0;-.3065,.9519,0;-3.042,5.4815,0;.4992,2.5426,0;-1.2577,1.2606,0;-2.8337,4.5034,0;-2.6254,3.5253,0;-2.4171,2.5473,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-2.2089,1.5692,0;-5.1881,-1.1154,0;-9.2405,.1995,0;-8.1288,1.2057,0;-8.9314,-1.2676,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-2.2648,-.2313,0;-4.0055,1.7004,0;-6.6974,.7424,0;-7.5006,-1.7331,0;-3.3818,-1.2393,0;-5.1239,.694,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.531,5.3773,0;-2.553,5.5856,0;-3.1462,5.9705,0;.9992,2.5434,0;-.0008,2.5418,0;-1.1034,1.7361,0;-1.412,.785,0;-2.3447,4.6075,0;-3.3228,4.3993,0;-2.1364,3.6295,0;-3.1145,3.4212,0;-1.9281,2.6514,0;-2.9062,2.4431,0;
Duplicates	CHEMBL112079
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112079.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112079.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112079.sdf