CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105046 (5252)

Formula C₂₂H₂₂N₂O

MW 330.43

InChIKey YOZVSKHPPFPGGU-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.05

logP 5.2572

PSA 41.99

MR 104.938

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.28405

PM7_Total_Energy_ev -3666.46405

PM7_Electronic_Energy_ev -27631.73762

PM7_Dipole_Debye 4.52792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.602

PM7_LUMO_Energy_ev -1.127

PM7_COSMO_Area_square_ang 377.93

PM7_COSMO_Volue_cubic_ang 417.86

PM7_Electron_Affinity_ev 1.127

PM7_Ionization_Energy_ev 8.602

PM7_Energy_Gap_ev 7.475

PM7_Global_Hardness_ev 3.7375

PM7_Global_Softness_ev 0.26755852842809363

PM7_Chemical_Potential_ev -4.8645

PM7_Electronigativity_ev 4.8645

PM7_Back_Donation_Energy_ev -0.934375

PM7_Electrophilicity_ev 3.165666923076923

OPENEYE_Name (~{E})-3-(4-~{tert}-butylphenyl)-~{N}-(5-isoquinolyl)prop-2-enamide

SMILES c1cc2cnccc2c(c1)NC(=O)C=Cc3ccc(cc3)C(C)(C)C

Canonical_SMILES O=C(Nc1cccc2c1ccnc2)/C=C/c1ccc(cc1)C(C)(C)C

InChI 1/C22H22N2O/c1-22(2,3)18-10-7-16(8-11-18)9-12-21(25)24-20-6-4-5-17-15-23-14-13-19(17)20/h4-15H,1-3H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H22N2O/c1-22(2,3)18-10-7-16(8-11-18)9-12-21(25)24-20-6-4-5-17-15-23-14-13-19(17)20/h4-15H,1-3H3,(H,24,25)/b12-9+

AuxInfo 1/1/N:19,20,21,1,2,7,3,4,16,5,6,17,8,9,10,13,11,14,12,15,18,22,23,24,25/E:(1,2,3)(7,8)(10,11)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;;s2s10;s8d11;s3d4;s5d6;d7s12;s13;w16;s17;;;;s14s19s20s21;s9d10;s15s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;/rC:0,1.0089,0;.8707,1.5185,0;-2.5888,-3.5055,0;-1.7229,-2.002,0;-3.4598,-3.0039,0;-2.5939,-1.5004,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-1.7247,-3.0021,0;-3.4668,-1.9987,0;.8707,-.4993,0;-.8581,-3.5011,0;.0073,-3.0002,0;.0063,-2.0002,0;-3.8343,-.6331,0;-4.8325,-2.3662,0;-5.2,-1.0006,0;-4.3334,-1.4997,0;3.4848,1.0014,0;.8718,-1.4993,0;-.8603,-1.5012,0;-.4338,1.2576,0;.8707,2.0185,0;-2.5875,-4.0055,0;-1.2898,-1.7522,0;-3.8918,-3.2556,0;-2.593,-1.0004,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-.8576,-4.0011,0;.4406,-3.2498,0;-3.401,-.8826,0;-4.2676,-.3836,0;-3.5848,-.1998,0;-5.2657,-2.1167,0;-4.3992,-2.6158,0;-5.082,-2.7995,0;-4.9504,-.5673,0;-5.4495,-1.4339,0;-5.6332,-.7511,0;1.305,-1.7488,0;

Duplicates CHEMBL105046

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105046.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105046.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105046.sdf

Formula	C₂₂H₂₂N₂O
MW	330.43
InChIKey	YOZVSKHPPFPGGU-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.05
logP	5.2572
PSA	41.99
MR	104.938
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.28405
PM7_Total_Energy_ev	-3666.46405
PM7_Electronic_Energy_ev	-27631.73762
PM7_Dipole_Debye	4.52792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.602
PM7_LUMO_Energy_ev	-1.127
PM7_COSMO_Area_square_ang	377.93
PM7_COSMO_Volue_cubic_ang	417.86
PM7_Electron_Affinity_ev	1.127
PM7_Ionization_Energy_ev	8.602
PM7_Energy_Gap_ev	7.475
PM7_Global_Hardness_ev	3.7375
PM7_Global_Softness_ev	0.26755852842809363
PM7_Chemical_Potential_ev	-4.8645
PM7_Electronigativity_ev	4.8645
PM7_Back_Donation_Energy_ev	-0.934375
PM7_Electrophilicity_ev	3.165666923076923
OPENEYE_Name	(~{E})-3-(4-~{tert}-butylphenyl)-~{N}-(5-isoquinolyl)prop-2-enamide
SMILES	c1cc2cnccc2c(c1)NC(=O)C=Cc3ccc(cc3)C(C)(C)C
Canonical_SMILES	O=C(Nc1cccc2c1ccnc2)/C=C/c1ccc(cc1)C(C)(C)C
InChI	1/C22H22N2O/c1-22(2,3)18-10-7-16(8-11-18)9-12-21(25)24-20-6-4-5-17-15-23-14-13-19(17)20/h4-15H,1-3H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H22N2O/c1-22(2,3)18-10-7-16(8-11-18)9-12-21(25)24-20-6-4-5-17-15-23-14-13-19(17)20/h4-15H,1-3H3,(H,24,25)/b12-9+
AuxInfo	1/1/N:19,20,21,1,2,7,3,4,16,5,6,17,8,9,10,13,11,14,12,15,18,22,23,24,25/E:(1,2,3)(7,8)(10,11)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;;s2s10;s8d11;s3d4;s5d6;d7s12;s13;w16;s17;;;;s14s19s20s21;s9d10;s15s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;/rC:0,1.0089,0;.8707,1.5185,0;-2.5888,-3.5055,0;-1.7229,-2.002,0;-3.4598,-3.0039,0;-2.5939,-1.5004,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-1.7247,-3.0021,0;-3.4668,-1.9987,0;.8707,-.4993,0;-.8581,-3.5011,0;.0073,-3.0002,0;.0063,-2.0002,0;-3.8343,-.6331,0;-4.8325,-2.3662,0;-5.2,-1.0006,0;-4.3334,-1.4997,0;3.4848,1.0014,0;.8718,-1.4993,0;-.8603,-1.5012,0;-.4338,1.2576,0;.8707,2.0185,0;-2.5875,-4.0055,0;-1.2898,-1.7522,0;-3.8918,-3.2556,0;-2.593,-1.0004,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-.8576,-4.0011,0;.4406,-3.2498,0;-3.401,-.8826,0;-4.2676,-.3836,0;-3.5848,-.1998,0;-5.2657,-2.1167,0;-4.3992,-2.6158,0;-5.082,-2.7995,0;-4.9504,-.5673,0;-5.4495,-1.4339,0;-5.6332,-.7511,0;1.305,-1.7488,0;
Duplicates	CHEMBL105046
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105046.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105046.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105046.sdf