CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196890_p0 (2539735)

Formula C₂₁H₂₂N₄O

MW 346.43

InChIKey CEAUKUVCYPZUEQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 4.41018

PSA 76.86

MR 103.173

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.75982

PM7_Total_Energy_ev -3915.15687

PM7_Electronic_Energy_ev -32866.71421

PM7_Dipole_Debye 7.62879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev -0.952

PM7_COSMO_Area_square_ang 371.98

PM7_COSMO_Volue_cubic_ang 443.61

PM7_Electron_Affinity_ev 0.952

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -5.0315

PM7_Electronigativity_ev 5.0315

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 3.1028302794460108

OPENEYE_Name 4-[5-[4-(aminomethyl)-2,6-dimethyl-phenyl]-3-methyl-imidazol-4-yl]-2-methoxy-benzonitrile

SMILES C(#N)c1ccc(cc1OC)c2c(ncn2C)c3c(cc(cc3C)CN)C

Canonical_SMILES COc1cc(ccc1C#N)c1n(C)cnc1c1c(C)cc(cc1C)CN

InChI 1/C21H22N4O/c1-13-7-15(10-22)8-14(2)19(13)20-21(25(3)12-24-20)16-5-6-17(11-23)18(9-16)26-4/h5-9,12H,10,22H2,1-4H3

InChI_3D 1S/C21H22N4O/c1-13-7-15(10-22)8-14(2)19(13)20-21(25(3)12-24-20)16-5-6-17(11-23)18(9-16)26-4/h5-9,12H,10,22H2,1-4H3

AuxInfo 1/0/N:17,18,19,20,3,2,5,6,4,21,1,7,12,13,11,9,8,14,10,15,16,25,22,23,24,26/E:(1,2)(7,8)(13,14)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;;s1s2;s3d4;;d5s6;s5d10;d6s10;s4d8;s10;s9d15;s12;s13;;;s11;t1;d7s15;s7s16s19;s21;s14s20;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s25;s25;/rC:-4.1148,2.1922,0;-2.4172,2.5511,0;-1.4674,2.2383,0;-2.0054,.5887,0;-2.6187,-2.1133,0;-1.2192,-3.1391,0;1.3131,.9519,0;-3.165,1.8793,0;-1.2577,1.2606,0;-1.0305,-1.4144,0;-2.2185,-3.0298,0;-2.0297,-1.3051,0;-.6202,-2.332,0;-2.9628,.8947,0;;-.3065,.9519,0;-2.4339,-.3904,0;.3739,-2.4408,0;.4992,2.5426,0;-4.0577,-1.2532,0;-2.8109,-3.8354,0;-5.0646,2.505,0;1.0014,0,0;.5007,1.5426,0;-3.4033,-4.641,0;-4.2646,-.2749,0;-2.52,3.0405,0;-1.0955,2.5725,0;-1.9005,.0999,0;-3.1157,-2.0589,0;-1.0192,-3.5973,0;1.7888,1.1058,0;-1.9765,-.1883,0;-2.8912,-.5925,0;-2.636,.067,0;.3195,-2.9378,0;.4283,-1.9437,0;.8709,-2.4952,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-3.5685,-1.1498,0;-4.5469,-1.3567,0;-3.9543,-1.7424,0;-3.2137,-3.5392,0;-2.4081,-4.1316,0;-3.9002,-4.5859,0;-3.2025,-5.099,0;

Duplicates CHEMBL5196890_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196890_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196890_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196890_p0.sdf

Formula	C₂₁H₂₂N₄O
MW	346.43
InChIKey	CEAUKUVCYPZUEQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	4.41018
PSA	76.86
MR	103.173
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.75982
PM7_Total_Energy_ev	-3915.15687
PM7_Electronic_Energy_ev	-32866.71421
PM7_Dipole_Debye	7.62879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	-0.952
PM7_COSMO_Area_square_ang	371.98
PM7_COSMO_Volue_cubic_ang	443.61
PM7_Electron_Affinity_ev	0.952
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-5.0315
PM7_Electronigativity_ev	5.0315
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	3.1028302794460108
OPENEYE_Name	4-[5-[4-(aminomethyl)-2,6-dimethyl-phenyl]-3-methyl-imidazol-4-yl]-2-methoxy-benzonitrile
SMILES	C(#N)c1ccc(cc1OC)c2c(ncn2C)c3c(cc(cc3C)CN)C
Canonical_SMILES	COc1cc(ccc1C#N)c1n(C)cnc1c1c(C)cc(cc1C)CN
InChI	1/C21H22N4O/c1-13-7-15(10-22)8-14(2)19(13)20-21(25(3)12-24-20)16-5-6-17(11-23)18(9-16)26-4/h5-9,12H,10,22H2,1-4H3
InChI_3D	1S/C21H22N4O/c1-13-7-15(10-22)8-14(2)19(13)20-21(25(3)12-24-20)16-5-6-17(11-23)18(9-16)26-4/h5-9,12H,10,22H2,1-4H3
AuxInfo	1/0/N:17,18,19,20,3,2,5,6,4,21,1,7,12,13,11,9,8,14,10,15,16,25,22,23,24,26/E:(1,2)(7,8)(13,14)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;;s1s2;s3d4;;d5s6;s5d10;d6s10;s4d8;s10;s9d15;s12;s13;;;s11;t1;d7s15;s7s16s19;s21;s14s20;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s25;s25;/rC:-4.1148,2.1922,0;-2.4172,2.5511,0;-1.4674,2.2383,0;-2.0054,.5887,0;-2.6187,-2.1133,0;-1.2192,-3.1391,0;1.3131,.9519,0;-3.165,1.8793,0;-1.2577,1.2606,0;-1.0305,-1.4144,0;-2.2185,-3.0298,0;-2.0297,-1.3051,0;-.6202,-2.332,0;-2.9628,.8947,0;;-.3065,.9519,0;-2.4339,-.3904,0;.3739,-2.4408,0;.4992,2.5426,0;-4.0577,-1.2532,0;-2.8109,-3.8354,0;-5.0646,2.505,0;1.0014,0,0;.5007,1.5426,0;-3.4033,-4.641,0;-4.2646,-.2749,0;-2.52,3.0405,0;-1.0955,2.5725,0;-1.9005,.0999,0;-3.1157,-2.0589,0;-1.0192,-3.5973,0;1.7888,1.1058,0;-1.9765,-.1883,0;-2.8912,-.5925,0;-2.636,.067,0;.3195,-2.9378,0;.4283,-1.9437,0;.8709,-2.4952,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-3.5685,-1.1498,0;-4.5469,-1.3567,0;-3.9543,-1.7424,0;-3.2137,-3.5392,0;-2.4081,-4.1316,0;-3.9002,-4.5859,0;-3.2025,-5.099,0;
Duplicates	CHEMBL5196890_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196890_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196890_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196890_p0.sdf