CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197027 (2539880)

Formula C₂₂H₂₂N₆O₂

MW 402.46

InChIKey XGCHZVKTEHUKCF-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 2.9267

PSA 99.04

MR 117.285

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.97115

PM7_Total_Energy_ev -4705.93484

PM7_Electronic_Energy_ev -41624.53747

PM7_Dipole_Debye 8.43376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.511

PM7_LUMO_Energy_ev -0.932

PM7_COSMO_Area_square_ang 391.96

PM7_COSMO_Volue_cubic_ang 481.19

PM7_Electron_Affinity_ev 0.932

PM7_Ionization_Energy_ev 8.511

PM7_Energy_Gap_ev 7.579

PM7_Global_Hardness_ev 3.7895

PM7_Global_Softness_ev 0.2638870563398865

PM7_Chemical_Potential_ev -4.7215

PM7_Electronigativity_ev 4.7215

PM7_Back_Donation_Energy_ev -0.947375

PM7_Electrophilicity_ev 2.941359315213089

OPENEYE_Name 3-[(2-amino-3-methyl-7-quinolyl)methyl]-~{N},1-dimethyl-2-oxo-~{N}-(2-pyridyl)imidazole-4-carboxamide

SMILES c1ccnc(c1)N(C(=O)c2cn(c(=O)n2Cc3ccc4cc(c(nc4c3)N)C)C)C

Canonical_SMILES O=C(c1cn(c(=O)n1Cc1ccc2c(c1)nc(c(c2)C)N)C)N(c1ccccn1)C

InChI 1/C22H22N6O2/c1-14-10-16-8-7-15(11-17(16)25-20(14)23)12-28-18(13-26(2)22(28)30)21(29)27(3)19-6-4-5-9-24-19/h4-11,13H,12H2,1-3H3,(H2,23,25)/f/h23H2

InChI_3D 1S/C22H22N6O2/c1-14-10-16-8-7-15(11-17(16)25-20(14)23)12-28-18(13-26(2)22(28)30)21(29)27(3)19-6-4-5-9-24-19/h4-11,13H,12H2,1-3H3,(H2,23,25)

AuxInfo 1/1/N:19,20,21,1,2,5,4,3,8,6,7,22,15,11,10,9,12,16,13,14,18,17,27,23,24,25,28,26,30,29/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2;s3d6;s4d7;s6;s7s9;d5;d11;;d15;;s16;s11;;;s10;d8s13;d12s14;s15s17s20;s16s17s22;s14;s13s18s21;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s27;s27;/rC:-5.1655,-1.9657,0;-4.4235,-2.6361,0;.8707,-.4993,0;;-4.9616,-.9867,0;2.6039,-.5053,0;.8707,1.5185,0;-3.4679,-2.3244,0;1.7371,0,0;0,1.0089,0;3.4805,-.0073,0;1.7414,1.0089,0;-4.0059,-.675,0;3.4848,1.0014,0;-3.3228,2.3343,0;-2.6483,1.596,0;-1.8449,3.0022,0;-2.8522,.617,0;4.3437,-.5122,0;-3.2379,4.115,0;-4.5479,.9701,0;-.8675,1.5063,0;-3.2542,-1.3422,0;2.6125,1.5125,0;-2.826,3.2038,0;-1.735,2.0038,0;4.3535,1.4968,0;-3.802,.304,0;-1.1056,3.6756,0;-2.1064,-.0491,0;-5.6409,-2.1207,0;-4.5276,-3.1252,0;.8712,-.9993,0;-.4326,-.2506,0;-5.334,-.6531,0;2.6011,-1.0053,0;.8707,2.0185,0;-3.0969,-2.6596,0;-3.8197,2.2792,0;4.5961,-.0806,0;4.0913,-.9438,0;4.7753,-.7646,0;-3.6935,3.9091,0;-2.7822,4.321,0;-3.4438,4.5707,0;-4.8809,.5972,0;-4.2149,1.3431,0;-4.9208,1.3032,0;-.6188,1.9401,0;-1.1162,1.0726,0;4.3561,1.9968,0;4.7852,1.2445,0;

Duplicates CHEMBL5197027

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197027.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197027.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197027.sdf

Formula	C₂₂H₂₂N₆O₂
MW	402.46
InChIKey	XGCHZVKTEHUKCF-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	2.9267
PSA	99.04
MR	117.285
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.97115
PM7_Total_Energy_ev	-4705.93484
PM7_Electronic_Energy_ev	-41624.53747
PM7_Dipole_Debye	8.43376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.511
PM7_LUMO_Energy_ev	-0.932
PM7_COSMO_Area_square_ang	391.96
PM7_COSMO_Volue_cubic_ang	481.19
PM7_Electron_Affinity_ev	0.932
PM7_Ionization_Energy_ev	8.511
PM7_Energy_Gap_ev	7.579
PM7_Global_Hardness_ev	3.7895
PM7_Global_Softness_ev	0.2638870563398865
PM7_Chemical_Potential_ev	-4.7215
PM7_Electronigativity_ev	4.7215
PM7_Back_Donation_Energy_ev	-0.947375
PM7_Electrophilicity_ev	2.941359315213089
OPENEYE_Name	3-[(2-amino-3-methyl-7-quinolyl)methyl]-~{N},1-dimethyl-2-oxo-~{N}-(2-pyridyl)imidazole-4-carboxamide
SMILES	c1ccnc(c1)N(C(=O)c2cn(c(=O)n2Cc3ccc4cc(c(nc4c3)N)C)C)C
Canonical_SMILES	O=C(c1cn(c(=O)n1Cc1ccc2c(c1)nc(c(c2)C)N)C)N(c1ccccn1)C
InChI	1/C22H22N6O2/c1-14-10-16-8-7-15(11-17(16)25-20(14)23)12-28-18(13-26(2)22(28)30)21(29)27(3)19-6-4-5-9-24-19/h4-11,13H,12H2,1-3H3,(H2,23,25)/f/h23H2
InChI_3D	1S/C22H22N6O2/c1-14-10-16-8-7-15(11-17(16)25-20(14)23)12-28-18(13-26(2)22(28)30)21(29)27(3)19-6-4-5-9-24-19/h4-11,13H,12H2,1-3H3,(H2,23,25)
AuxInfo	1/1/N:19,20,21,1,2,5,4,3,8,6,7,22,15,11,10,9,12,16,13,14,18,17,27,23,24,25,28,26,30,29/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2;s3d6;s4d7;s6;s7s9;d5;d11;;d15;;s16;s11;;;s10;d8s13;d12s14;s15s17s20;s16s17s22;s14;s13s18s21;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s27;s27;/rC:-5.1655,-1.9657,0;-4.4235,-2.6361,0;.8707,-.4993,0;;-4.9616,-.9867,0;2.6039,-.5053,0;.8707,1.5185,0;-3.4679,-2.3244,0;1.7371,0,0;0,1.0089,0;3.4805,-.0073,0;1.7414,1.0089,0;-4.0059,-.675,0;3.4848,1.0014,0;-3.3228,2.3343,0;-2.6483,1.596,0;-1.8449,3.0022,0;-2.8522,.617,0;4.3437,-.5122,0;-3.2379,4.115,0;-4.5479,.9701,0;-.8675,1.5063,0;-3.2542,-1.3422,0;2.6125,1.5125,0;-2.826,3.2038,0;-1.735,2.0038,0;4.3535,1.4968,0;-3.802,.304,0;-1.1056,3.6756,0;-2.1064,-.0491,0;-5.6409,-2.1207,0;-4.5276,-3.1252,0;.8712,-.9993,0;-.4326,-.2506,0;-5.334,-.6531,0;2.6011,-1.0053,0;.8707,2.0185,0;-3.0969,-2.6596,0;-3.8197,2.2792,0;4.5961,-.0806,0;4.0913,-.9438,0;4.7753,-.7646,0;-3.6935,3.9091,0;-2.7822,4.321,0;-3.4438,4.5707,0;-4.8809,.5972,0;-4.2149,1.3431,0;-4.9208,1.3032,0;-.6188,1.9401,0;-1.1162,1.0726,0;4.3561,1.9968,0;4.7852,1.2445,0;
Duplicates	CHEMBL5197027
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197027.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197027.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197027.sdf