CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112190 (13347)

Formula C₂₈H₂₈N₄O

MW 436.56

InChIKey IYMLCTXRSPGUAK-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 97.6062

PM7_Total_Energy_ev -4854.89942

PM7_Electronic_Energy_ev -45489.89905

PM7_Dipole_Debye 5.44995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.709

PM7_LUMO_Energy_ev -1.192

PM7_COSMO_Area_square_ang 456.08

PM7_COSMO_Volue_cubic_ang 585.28

PM7_Electron_Affinity_ev 1.192

PM7_Ionization_Energy_ev 7.709

PM7_Energy_Gap_ev 6.517

PM7_Global_Hardness_ev 3.2585

PM7_Global_Softness_ev 0.3068896731624981

PM7_Chemical_Potential_ev -4.4505

PM7_Electronigativity_ev 4.4505

PM7_Back_Donation_Energy_ev -0.814625

PM7_Electrophilicity_ev 3.03927424428418

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

SMILES C(#N)c1ccc(cc1)Cn2cc(nc2)CN(c3ccc(cc3)Oc4ccccc4)CCCC

Canonical_SMILES CCCCN(c1ccc(cc1)Oc1ccccc1)Cc1ncn(c1)Cc1ccc(cc1)C#N

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

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

AuxInfo 1/0/N:23,26,27,2,3,4,11,12,5,6,7,8,9,10,13,14,28,1,24,15,25,16,17,18,22,19,20,21,29,30,31,32,33/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;d16s22;s15s16s24;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:.7995,5.6011,0;4.4944,-6.6322,0;4.0915,-5.717,0;3.9078,-7.4422,0;1.6693,4.1049,0;-.0657,4.1023,0;1.6709,3.0997,0;-.0641,3.0971,0;-1.0569,-4.289,0;.529,-3.5854,0;3.0919,-5.6106,0;2.9083,-7.3358,0;-.6493,-5.2078,0;.9367,-4.5043,0;;1.6196,0,0;.8011,4.6011,0;.8041,2.5907,0;-.4657,-3.4825,0;2.4953,-6.4195,0;.3496,-5.3201,0;.3065,-.9519,0;-4.8487,-2.145,0;.8057,1.5907,0;-.2824,-1.7601,0;-3.8544,-2.2508,0;-2.86,-2.3567,0;-1.8656,-2.4625,0;.798,6.6011,0;1.3079,-.9519,0;.8072,.5907,0;-.8712,-2.5684,0;.7551,-6.2342,0;4.9916,-6.6852,0;4.3865,-5.3133,0;4.1113,-7.899,0;2.1016,4.3562,0;-.4987,4.3522,0;2.105,2.8517,0;-.4975,2.8477,0;-1.554,-4.2354,0;.8229,-3.1809,0;2.8905,-5.1529,0;2.6151,-7.7408,0;-.9449,-5.6111,0;1.434,-4.5557,0;-.4756,.1543,0;2.0953,.1539,0;-4.7958,-1.6478,0;-4.9017,-2.6422,0;-5.3459,-2.0921,0;1.3057,1.5915,0;.3057,1.5899,0;-.6865,-1.4657,0;.1218,-2.0546,0;-3.9073,-2.748,0;-3.8014,-1.7536,0;-2.9129,-2.8539,0;-2.8071,-1.8595,0;-1.9185,-2.9597,0;-1.8127,-1.9653,0;

Duplicates CHEMBL112190

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112190.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112190.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112190.sdf

Formula	C₂₈H₂₈N₄O
MW	436.56
InChIKey	IYMLCTXRSPGUAK-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	97.6062
PM7_Total_Energy_ev	-4854.89942
PM7_Electronic_Energy_ev	-45489.89905
PM7_Dipole_Debye	5.44995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.709
PM7_LUMO_Energy_ev	-1.192
PM7_COSMO_Area_square_ang	456.08
PM7_COSMO_Volue_cubic_ang	585.28
PM7_Electron_Affinity_ev	1.192
PM7_Ionization_Energy_ev	7.709
PM7_Energy_Gap_ev	6.517
PM7_Global_Hardness_ev	3.2585
PM7_Global_Softness_ev	0.3068896731624981
PM7_Chemical_Potential_ev	-4.4505
PM7_Electronigativity_ev	4.4505
PM7_Back_Donation_Energy_ev	-0.814625
PM7_Electrophilicity_ev	3.03927424428418
OPENEYE_Name	4-[[4-[(~{N}-butyl-4-phenoxy-anilino)methyl]imidazol-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)Cn2cc(nc2)CN(c3ccc(cc3)Oc4ccccc4)CCCC
Canonical_SMILES	CCCCN(c1ccc(cc1)Oc1ccccc1)Cc1ncn(c1)Cc1ccc(cc1)C#N
InChI	1/C28H28N4O/c1-2-3-17-32(26-13-15-28(16-14-26)33-27-7-5-4-6-8-27)21-25-20-31(22-30-25)19-24-11-9-23(18-29)10-12-24/h4-16,20,22H,2-3,17,19,21H2,1H3
InChI_3D	1S/C28H28N4O/c1-2-3-17-32(26-13-15-28(16-14-26)33-27-7-5-4-6-8-27)21-25-20-31(22-30-25)19-24-11-9-23(18-29)10-12-24/h4-16,20,22H,2-3,17,19,21H2,1H3
AuxInfo	1/0/N:23,26,27,2,3,4,11,12,5,6,7,8,9,10,13,14,28,1,24,15,25,16,17,18,22,19,20,21,29,30,31,32,33/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;d16s22;s15s16s24;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:.7995,5.6011,0;4.4944,-6.6322,0;4.0915,-5.717,0;3.9078,-7.4422,0;1.6693,4.1049,0;-.0657,4.1023,0;1.6709,3.0997,0;-.0641,3.0971,0;-1.0569,-4.289,0;.529,-3.5854,0;3.0919,-5.6106,0;2.9083,-7.3358,0;-.6493,-5.2078,0;.9367,-4.5043,0;;1.6196,0,0;.8011,4.6011,0;.8041,2.5907,0;-.4657,-3.4825,0;2.4953,-6.4195,0;.3496,-5.3201,0;.3065,-.9519,0;-4.8487,-2.145,0;.8057,1.5907,0;-.2824,-1.7601,0;-3.8544,-2.2508,0;-2.86,-2.3567,0;-1.8656,-2.4625,0;.798,6.6011,0;1.3079,-.9519,0;.8072,.5907,0;-.8712,-2.5684,0;.7551,-6.2342,0;4.9916,-6.6852,0;4.3865,-5.3133,0;4.1113,-7.899,0;2.1016,4.3562,0;-.4987,4.3522,0;2.105,2.8517,0;-.4975,2.8477,0;-1.554,-4.2354,0;.8229,-3.1809,0;2.8905,-5.1529,0;2.6151,-7.7408,0;-.9449,-5.6111,0;1.434,-4.5557,0;-.4756,.1543,0;2.0953,.1539,0;-4.7958,-1.6478,0;-4.9017,-2.6422,0;-5.3459,-2.0921,0;1.3057,1.5915,0;.3057,1.5899,0;-.6865,-1.4657,0;.1218,-2.0546,0;-3.9073,-2.748,0;-3.8014,-1.7536,0;-2.9129,-2.8539,0;-2.8071,-1.8595,0;-1.9185,-2.9597,0;-1.8127,-1.9653,0;
Duplicates	CHEMBL112190
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112190.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112190.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112190.sdf