CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197163_p7 (2540014)

Formula C₁₉H₂₀N₃O₃

MW 338.39

InChIKey OTIZSGLVOBYSBA-LCGBJPGUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 3.6438

PSA 68.28

MR 97.0859

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.40689

PM7_Total_Energy_ev -4040.68411

PM7_Electronic_Energy_ev -29594.4938

PM7_Dipole_Debye 2.20083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.791

PM7_LUMO_Energy_ev -3.947

PM7_COSMO_Area_square_ang 369

PM7_COSMO_Volue_cubic_ang 401.54

PM7_Electron_Affinity_ev 3.947

PM7_Ionization_Energy_ev 11.791

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -7.869

PM7_Electronigativity_ev 7.869

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 7.8940796787353396

OPENEYE_Name 4-methoxy-~{N}-[5-(4-methoxyphenyl)-1-methyl-imidazol-3-ium-2-yl]benzamide

SMILES c1cc(ccc1c2c[nH+]c(n2C)NC(=O)c3ccc(cc3)OC)OC

Canonical_SMILES COc1ccc(cc1)C(=O)Nc1[nH]cc(n1C)c1ccc(cc1)OC

InChI 1/C19H19N3O3/c1-22-17(13-4-8-15(24-2)9-5-13)12-20-19(22)21-18(23)14-6-10-16(25-3)11-7-14/h4-12H,1-3H3,(H,20,21,23)/p+1/fC19H20N3O3/h20-21H/q+1

InChI_3D 1S/C19H20N3O3/c1-22-17(13-4-8-15(24-2)9-5-13)12-20-19(22)21-18(23)14-6-10-16(25-3)11-7-14/h4-12,20H,1-3H3,(H,21,23)

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,15,20,22,21,23,24,25/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9s10;;s11;;;;s9d15;s14s15s17;s15s16;d16;s12s18;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s20;/rC:-1.9986,.589,0;-1.4631,2.2392,0;4.1647,1.8758,0;4.6986,.225,0;-2.9548,.8992,0;-2.4193,2.5495,0;5.1211,2.1852,0;5.655,.5344,0;;-1.2577,1.2606,0;3.9583,.8973,0;-3.1699,1.8811,0;5.8711,1.516,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;.4992,2.5426,0;-4.864,1.5203,0;7.0318,2.8016,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.7976,-.3883,0;-4.1211,2.1897,0;6.8226,1.8238,0;-1.8938,.1001,0;-1.0912,2.5734,0;3.7931,2.2103,0;4.5933,-.2638,0;-3.3252,.5634,0;-2.522,3.0388,0;5.2242,2.6744,0;6.0252,.1982,0;-.2944,-.4041,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-5.1987,1.8917,0;-4.5293,1.1489,0;-5.2354,1.1856,0;6.5429,2.9062,0;7.5207,2.697,0;7.1364,3.2906,0;2.3692,1.7486,0;1.2948,-.4048,0;

Duplicates CHEMBL5197163_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197163_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197163_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197163_p7.sdf

Formula	C₁₉H₂₀N₃O₃
MW	338.39
InChIKey	OTIZSGLVOBYSBA-LCGBJPGUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	3.6438
PSA	68.28
MR	97.0859
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.40689
PM7_Total_Energy_ev	-4040.68411
PM7_Electronic_Energy_ev	-29594.4938
PM7_Dipole_Debye	2.20083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.791
PM7_LUMO_Energy_ev	-3.947
PM7_COSMO_Area_square_ang	369
PM7_COSMO_Volue_cubic_ang	401.54
PM7_Electron_Affinity_ev	3.947
PM7_Ionization_Energy_ev	11.791
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-7.869
PM7_Electronigativity_ev	7.869
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	7.8940796787353396
OPENEYE_Name	4-methoxy-~{N}-[5-(4-methoxyphenyl)-1-methyl-imidazol-3-ium-2-yl]benzamide
SMILES	c1cc(ccc1c2c[nH+]c(n2C)NC(=O)c3ccc(cc3)OC)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)Nc1[nH]cc(n1C)c1ccc(cc1)OC
InChI	1/C19H19N3O3/c1-22-17(13-4-8-15(24-2)9-5-13)12-20-19(22)21-18(23)14-6-10-16(25-3)11-7-14/h4-12H,1-3H3,(H,20,21,23)/p+1/fC19H20N3O3/h20-21H/q+1
InChI_3D	1S/C19H20N3O3/c1-22-17(13-4-8-15(24-2)9-5-13)12-20-19(22)21-18(23)14-6-10-16(25-3)11-7-14/h4-12,20H,1-3H3,(H,21,23)
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,15,20,22,21,23,24,25/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9s10;;s11;;;;s9d15;s14s15s17;s15s16;d16;s12s18;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s20;/rC:-1.9986,.589,0;-1.4631,2.2392,0;4.1647,1.8758,0;4.6986,.225,0;-2.9548,.8992,0;-2.4193,2.5495,0;5.1211,2.1852,0;5.655,.5344,0;;-1.2577,1.2606,0;3.9583,.8973,0;-3.1699,1.8811,0;5.8711,1.516,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;.4992,2.5426,0;-4.864,1.5203,0;7.0318,2.8016,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.7976,-.3883,0;-4.1211,2.1897,0;6.8226,1.8238,0;-1.8938,.1001,0;-1.0912,2.5734,0;3.7931,2.2103,0;4.5933,-.2638,0;-3.3252,.5634,0;-2.522,3.0388,0;5.2242,2.6744,0;6.0252,.1982,0;-.2944,-.4041,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-5.1987,1.8917,0;-4.5293,1.1489,0;-5.2354,1.1856,0;6.5429,2.9062,0;7.5207,2.697,0;7.1364,3.2906,0;2.3692,1.7486,0;1.2948,-.4048,0;
Duplicates	CHEMBL5197163_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197163_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197163_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197163_p7.sdf