CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197807_p0 (2540702)

Formula C₁₇H₁₅N₃O

MW 277.33

InChIKey FUGQGWLOCPCTKJ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 3.4124

PSA 46.92

MR 83.1392

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.08691

PM7_Total_Energy_ev -3142.98603

PM7_Electronic_Energy_ev -21739.40632

PM7_Dipole_Debye 7.69325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.598

PM7_LUMO_Energy_ev -0.519

PM7_COSMO_Area_square_ang 311.02

PM7_COSMO_Volue_cubic_ang 337.74

PM7_Electron_Affinity_ev 0.519

PM7_Ionization_Energy_ev 8.598

PM7_Energy_Gap_ev 8.079

PM7_Global_Hardness_ev 4.0395

PM7_Global_Softness_ev 0.24755539051862854

PM7_Chemical_Potential_ev -4.5585

PM7_Electronigativity_ev 4.5585

PM7_Back_Donation_Energy_ev -1.009875

PM7_Electrophilicity_ev 2.572090883772744

OPENEYE_Name ~{N}-(1-methyl-5-phenyl-imidazol-2-yl)benzamide

SMILES c1ccc(cc1)c2cnc(n2C)NC(=O)c3ccccc3

Canonical_SMILES O=C(c1ccccc1)Nc1ncc(n1C)c1ccccc1

InChI 1/C17H15N3O/c1-20-15(13-8-4-2-5-9-13)12-18-17(20)19-16(21)14-10-6-3-7-11-14/h2-12H,1H3,(H,18,19,21)/f/h19H

InChI_3D 1S/C17H15N3O/c1-20-15(13-8-4-2-5-9-13)12-18-17(20)19-16(21)14-10-6-3-7-11-14/h2-12H,1H3,(H,18,19,21)

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,15,18,20,19,21/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11s12;;s13;;s11d15;s14s15s17;s15s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s20;/rC:-3.1699,1.8811,0;5.8711,1.516,0;-2.429,2.5527,0;-2.9645,.9024,0;5.1308,2.1883,0;5.6647,.5375,0;-1.4728,2.2424,0;-2.0083,.5921,0;4.1744,1.8789,0;4.7083,.2281,0;;-1.2577,1.2606,0;3.9583,.8973,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.7976,-.3883,0;-3.6455,2.0354,0;6.3468,1.6699,0;-2.5338,3.0415,0;-3.3364,.5682,0;5.2361,2.6771,0;6.0364,.203,0;-1.1024,2.5782,0;-1.9056,.1028,0;3.8042,2.2151,0;4.6052,-.2611,0;-.2944,-.4041,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.3692,1.7486,0;

Duplicates CHEMBL5197807_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197807_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197807_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197807_p0.sdf

Formula	C₁₇H₁₅N₃O
MW	277.33
InChIKey	FUGQGWLOCPCTKJ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	3.4124
PSA	46.92
MR	83.1392
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.08691
PM7_Total_Energy_ev	-3142.98603
PM7_Electronic_Energy_ev	-21739.40632
PM7_Dipole_Debye	7.69325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.598
PM7_LUMO_Energy_ev	-0.519
PM7_COSMO_Area_square_ang	311.02
PM7_COSMO_Volue_cubic_ang	337.74
PM7_Electron_Affinity_ev	0.519
PM7_Ionization_Energy_ev	8.598
PM7_Energy_Gap_ev	8.079
PM7_Global_Hardness_ev	4.0395
PM7_Global_Softness_ev	0.24755539051862854
PM7_Chemical_Potential_ev	-4.5585
PM7_Electronigativity_ev	4.5585
PM7_Back_Donation_Energy_ev	-1.009875
PM7_Electrophilicity_ev	2.572090883772744
OPENEYE_Name	~{N}-(1-methyl-5-phenyl-imidazol-2-yl)benzamide
SMILES	c1ccc(cc1)c2cnc(n2C)NC(=O)c3ccccc3
Canonical_SMILES	O=C(c1ccccc1)Nc1ncc(n1C)c1ccccc1
InChI	1/C17H15N3O/c1-20-15(13-8-4-2-5-9-13)12-18-17(20)19-16(21)14-10-6-3-7-11-14/h2-12H,1H3,(H,18,19,21)/f/h19H
InChI_3D	1S/C17H15N3O/c1-20-15(13-8-4-2-5-9-13)12-18-17(20)19-16(21)14-10-6-3-7-11-14/h2-12H,1H3,(H,18,19,21)
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,15,18,20,19,21/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11s12;;s13;;s11d15;s14s15s17;s15s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s20;/rC:-3.1699,1.8811,0;5.8711,1.516,0;-2.429,2.5527,0;-2.9645,.9024,0;5.1308,2.1883,0;5.6647,.5375,0;-1.4728,2.2424,0;-2.0083,.5921,0;4.1744,1.8789,0;4.7083,.2281,0;;-1.2577,1.2606,0;3.9583,.8973,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.7976,-.3883,0;-3.6455,2.0354,0;6.3468,1.6699,0;-2.5338,3.0415,0;-3.3364,.5682,0;5.2361,2.6771,0;6.0364,.203,0;-1.1024,2.5782,0;-1.9056,.1028,0;3.8042,2.2151,0;4.6052,-.2611,0;-.2944,-.4041,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.3692,1.7486,0;
Duplicates	CHEMBL5197807_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197807_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197807_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197807_p0.sdf