CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194659 (2537292)

Formula C₂₀H₁₄N₄O

MW 326.36

InChIKey RAFDSRLQUAJBGW-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 4.59728

PSA 74.59

MR 95.5217

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.15467

PM7_Total_Energy_ev -3682.9894

PM7_Electronic_Energy_ev -27678.2698

PM7_Dipole_Debye 7.34571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.057

PM7_LUMO_Energy_ev -1.128

PM7_COSMO_Area_square_ang 344.13

PM7_COSMO_Volue_cubic_ang 386.01

PM7_Electron_Affinity_ev 1.128

PM7_Ionization_Energy_ev 9.057

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -5.0925

PM7_Electronigativity_ev 5.0925

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 3.270722190692395

OPENEYE_Name 3-methyl-4-[[3-(4-pyridyl)-1~{H}-indazol-5-yl]oxy]benzonitrile

SMILES C(#N)c1ccc(c(c1)C)Oc2ccc3c(c2)c(n[nH]3)c4ccncc4

Canonical_SMILES N#Cc1ccc(c(c1)C)Oc1ccc2c(c1)c(n[nH]2)c1ccncc1

InChI 1/C20H14N4O/c1-13-10-14(12-21)2-5-19(13)25-16-3-4-18-17(11-16)20(24-23-18)15-6-8-22-9-7-15/h2-11H,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H14N4O/c1-13-10-14(12-21)2-5-19(13)25-16-3-4-18-17(11-16)20(24-23-18)15-6-8-22-9-7-15/h2-11H,1H3,(H,23,24)

AuxInfo 1/1/N:20,2,5,3,4,6,7,10,11,8,9,1,15,12,14,17,13,16,18,19,21,22,24,23,25/E:(6,7)(8,9)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:;;d2;d3;;;;;d6;s7;s1s2d8;s9;s6d7;s8;s3d13;s5d9;s4d15;s13s14;s15;t1;s10d11;d19;s16s23;s17s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s24;/rC:-4.9902,1.1232,0;-3.2596,1.1282,0;.868,1.5137,0;-2.3884,.6268,0;0,1.0058,0;3.9815,-1.4688,0;2.3314,-2.0049,0;-4.125,-.3756,0;.868,-.4979,0;4.2921,-2.4248,0;2.642,-2.9609,0;-4.1235,.6244,0;1.736,-.0013,0;3.0028,-1.2637,0;-3.2538,-.877,0;1.736,1.0058,0;;-2.381,-.3783,0;2.6938,-.3126,0;-3.2553,-1.877,0;-5.857,1.622,0;3.6239,-3.1757,0;3.2858,.5022,0;2.6938,1.3168,0;-1.5143,-.8771,0;-3.261,1.6282,0;.868,2.0137,0;-1.9565,.8787,0;-.4337,1.2545,0;4.3156,-1.0968,0;1.8425,-1.9002,0;-4.558,-.6256,0;.8677,-.9979,0;4.7815,-2.5274,0;2.3063,-3.3314,0;-2.7553,-1.8778,0;-3.7553,-1.8762,0;-3.2561,-2.377,0;2.8483,1.7923,0;

Duplicates CHEMBL5194659

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194659.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194659.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194659.sdf

Formula	C₂₀H₁₄N₄O
MW	326.36
InChIKey	RAFDSRLQUAJBGW-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	4.59728
PSA	74.59
MR	95.5217
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.15467
PM7_Total_Energy_ev	-3682.9894
PM7_Electronic_Energy_ev	-27678.2698
PM7_Dipole_Debye	7.34571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.057
PM7_LUMO_Energy_ev	-1.128
PM7_COSMO_Area_square_ang	344.13
PM7_COSMO_Volue_cubic_ang	386.01
PM7_Electron_Affinity_ev	1.128
PM7_Ionization_Energy_ev	9.057
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-5.0925
PM7_Electronigativity_ev	5.0925
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	3.270722190692395
OPENEYE_Name	3-methyl-4-[[3-(4-pyridyl)-1~{H}-indazol-5-yl]oxy]benzonitrile
SMILES	C(#N)c1ccc(c(c1)C)Oc2ccc3c(c2)c(n[nH]3)c4ccncc4
Canonical_SMILES	N#Cc1ccc(c(c1)C)Oc1ccc2c(c1)c(n[nH]2)c1ccncc1
InChI	1/C20H14N4O/c1-13-10-14(12-21)2-5-19(13)25-16-3-4-18-17(11-16)20(24-23-18)15-6-8-22-9-7-15/h2-11H,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H14N4O/c1-13-10-14(12-21)2-5-19(13)25-16-3-4-18-17(11-16)20(24-23-18)15-6-8-22-9-7-15/h2-11H,1H3,(H,23,24)
AuxInfo	1/1/N:20,2,5,3,4,6,7,10,11,8,9,1,15,12,14,17,13,16,18,19,21,22,24,23,25/E:(6,7)(8,9)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:;;d2;d3;;;;;d6;s7;s1s2d8;s9;s6d7;s8;s3d13;s5d9;s4d15;s13s14;s15;t1;s10d11;d19;s16s23;s17s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s24;/rC:-4.9902,1.1232,0;-3.2596,1.1282,0;.868,1.5137,0;-2.3884,.6268,0;0,1.0058,0;3.9815,-1.4688,0;2.3314,-2.0049,0;-4.125,-.3756,0;.868,-.4979,0;4.2921,-2.4248,0;2.642,-2.9609,0;-4.1235,.6244,0;1.736,-.0013,0;3.0028,-1.2637,0;-3.2538,-.877,0;1.736,1.0058,0;;-2.381,-.3783,0;2.6938,-.3126,0;-3.2553,-1.877,0;-5.857,1.622,0;3.6239,-3.1757,0;3.2858,.5022,0;2.6938,1.3168,0;-1.5143,-.8771,0;-3.261,1.6282,0;.868,2.0137,0;-1.9565,.8787,0;-.4337,1.2545,0;4.3156,-1.0968,0;1.8425,-1.9002,0;-4.558,-.6256,0;.8677,-.9979,0;4.7815,-2.5274,0;2.3063,-3.3314,0;-2.7553,-1.8778,0;-3.7553,-1.8762,0;-3.2561,-2.377,0;2.8483,1.7923,0;
Duplicates	CHEMBL5194659
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194659.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194659.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194659.sdf