CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197275_p0 (2540135)

Formula C₁₄H₁₂ClN₅O

MW 301.73

InChIKey YUXQNZMLHNQEKB-YSFRZULJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.7889

PSA 75.6

MR 80.2949

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.8403

PM7_Total_Energy_ev -3373.17847

PM7_Electronic_Energy_ev -22409.56465

PM7_Dipole_Debye 5.28909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.725

PM7_LUMO_Energy_ev -0.639

PM7_COSMO_Area_square_ang 310.5

PM7_COSMO_Volue_cubic_ang 332.45

PM7_Electron_Affinity_ev 0.639

PM7_Ionization_Energy_ev 8.725

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -4.682

PM7_Electronigativity_ev 4.682

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 2.710997279248083

OPENEYE_Name ~{N}-[5-(4-chlorophenyl)-1-methyl-imidazol-2-yl]-1~{H}-imidazole-2-carboxamide

SMILES c1cc(ccc1c2cnc(n2C)NC(=O)c3ncc[nH]3)Cl

Canonical_SMILES Clc1ccc(cc1)c1cnc(n1C)NC(=O)c1ncc[nH]1

InChI 1/C14H12ClN5O/c1-20-11(9-2-4-10(15)5-3-9)8-18-14(20)19-13(21)12-16-6-7-17-12/h2-8H,1H3,(H,16,17)(H,18,19,21)/f/h16,19H

InChI_3D 1S/C14H12ClN5O/c1-20-11(9-2-4-10(15)5-3-9)8-18-14(20)19-13(21)12-16-6-7-17-12/h2-8H,1H3,(H,16,17)(H,18,19,21)

AuxInfo 1/1/N:14,1,2,3,4,5,7,6,8,9,10,11,13,12,21,15,17,16,19,18,20/E:(2,3)(4,5)(6,7)(16,17)/F:14,1,2,3,4,7,5,6,8,9,10,11,13,12,21,17,15,16,19,18,20/E:(2,3)(4,5)/rA:33nCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s3d4;d6s8;;;s11;;s5d11;s6d12;s7s11;s10s12s14;s12s13;d13;s9;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s17;s19;/rC:6.3222,4.1906,0;4.9217,5.2146,0;6.9155,5.002,0;5.515,6.0261,0;;5.0471,2.5427,0;-.3065,.9519,0;5.3283,4.301,0;6.5149,5.9238,0;4.738,3.4938,0;1.3131,.9519,0;3.4252,2.5453,0;2.2646,1.2597,0;3.1534,4.3113,0;1.0014,0,0;4.2354,1.9562,0;.5007,1.5426,0;3.7378,3.4999,0;2.4738,2.2375,0;3.0068,.5895,0;7.1052,6.7311,0;6.5235,3.7329,0;4.4245,5.2677,0;7.4125,4.9467,0;5.3117,6.4828,0;-.2944,-.4041,0;5.5224,2.3876,0;-.7821,1.1062,0;3.5592,4.6035,0;2.7477,4.0191,0;2.8612,4.7171,0;.4999,2.0426,0;2.1026,2.5726,0;

Duplicates CHEMBL5197275_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197275_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197275_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197275_p0.sdf

Formula	C₁₄H₁₂ClN₅O
MW	301.73
InChIKey	YUXQNZMLHNQEKB-YSFRZULJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.7889
PSA	75.6
MR	80.2949
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.8403
PM7_Total_Energy_ev	-3373.17847
PM7_Electronic_Energy_ev	-22409.56465
PM7_Dipole_Debye	5.28909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.725
PM7_LUMO_Energy_ev	-0.639
PM7_COSMO_Area_square_ang	310.5
PM7_COSMO_Volue_cubic_ang	332.45
PM7_Electron_Affinity_ev	0.639
PM7_Ionization_Energy_ev	8.725
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-4.682
PM7_Electronigativity_ev	4.682
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	2.710997279248083
OPENEYE_Name	~{N}-[5-(4-chlorophenyl)-1-methyl-imidazol-2-yl]-1~{H}-imidazole-2-carboxamide
SMILES	c1cc(ccc1c2cnc(n2C)NC(=O)c3ncc[nH]3)Cl
Canonical_SMILES	Clc1ccc(cc1)c1cnc(n1C)NC(=O)c1ncc[nH]1
InChI	1/C14H12ClN5O/c1-20-11(9-2-4-10(15)5-3-9)8-18-14(20)19-13(21)12-16-6-7-17-12/h2-8H,1H3,(H,16,17)(H,18,19,21)/f/h16,19H
InChI_3D	1S/C14H12ClN5O/c1-20-11(9-2-4-10(15)5-3-9)8-18-14(20)19-13(21)12-16-6-7-17-12/h2-8H,1H3,(H,16,17)(H,18,19,21)
AuxInfo	1/1/N:14,1,2,3,4,5,7,6,8,9,10,11,13,12,21,15,17,16,19,18,20/E:(2,3)(4,5)(6,7)(16,17)/F:14,1,2,3,4,7,5,6,8,9,10,11,13,12,21,17,15,16,19,18,20/E:(2,3)(4,5)/rA:33nCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s3d4;d6s8;;;s11;;s5d11;s6d12;s7s11;s10s12s14;s12s13;d13;s9;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s17;s19;/rC:6.3222,4.1906,0;4.9217,5.2146,0;6.9155,5.002,0;5.515,6.0261,0;;5.0471,2.5427,0;-.3065,.9519,0;5.3283,4.301,0;6.5149,5.9238,0;4.738,3.4938,0;1.3131,.9519,0;3.4252,2.5453,0;2.2646,1.2597,0;3.1534,4.3113,0;1.0014,0,0;4.2354,1.9562,0;.5007,1.5426,0;3.7378,3.4999,0;2.4738,2.2375,0;3.0068,.5895,0;7.1052,6.7311,0;6.5235,3.7329,0;4.4245,5.2677,0;7.4125,4.9467,0;5.3117,6.4828,0;-.2944,-.4041,0;5.5224,2.3876,0;-.7821,1.1062,0;3.5592,4.6035,0;2.7477,4.0191,0;2.8612,4.7171,0;.4999,2.0426,0;2.1026,2.5726,0;
Duplicates	CHEMBL5197275_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197275_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197275_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197275_p0.sdf