CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188314_p0_t0 (2530284)

Formula C₁₈H₁₆N₄O₄

MW 352.35

InChIKey AUMIKOQFGMBSLI-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 3.7438

PSA 105.81

MR 96.8727

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.4464

PM7_Total_Energy_ev -4348.28626

PM7_Electronic_Energy_ev -31097.12148

PM7_Dipole_Debye 5.17651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -1.609

PM7_COSMO_Area_square_ang 369.72

PM7_COSMO_Volue_cubic_ang 400.53

PM7_Electron_Affinity_ev 1.609

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 7.097

PM7_Global_Hardness_ev 3.5485

PM7_Global_Softness_ev 0.2818092151613358

PM7_Chemical_Potential_ev -5.1575

PM7_Electronigativity_ev 5.1575

PM7_Back_Donation_Energy_ev -0.887125

PM7_Electrophilicity_ev 3.748035261378047

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

SMILES c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc2ncc(n2C)c3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)c1cnc(n1C)NC(=O)c1cccc(c1)[N](=O)O

InChI 1/C18H16N4O4/c1-21-16(12-6-8-15(26-2)9-7-12)11-19-18(21)20-17(23)13-4-3-5-14(10-13)22(24)25/h3-11H,1-2H3,(H,19,20,23)/f/h20H

InChI_3D 1S/C18H17N4O4/c1-21-16(12-6-8-15(26-2)9-7-12)11-19-18(21)20-17(23)13-4-3-5-14(10-13)22(24)25/h3-11H,1-2H3,(H,24,25)(H,19,20,23)

AuxInfo 1/1/N:17,18,1,4,5,2,3,6,7,8,9,10,11,12,13,14,16,15,19,21,20,22,24,23,25,26/E:(6,7)(8,9)(24,25)/F:m/E:m/CRV:22.5/rA:42nCCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;s2d3;s4d8;d5s8;s6d7;d9s10;;s11;;;s9d15;s14s15s17;s15s16;s12;s22;d16;d22;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s21;/rC:5.6544,.5319,0;-1.9986,.589,0;-1.4631,2.2392,0;4.7015,.2282,0;5.8661,1.5145,0;-2.9548,.8992,0;-2.4193,2.5495,0;4.17,1.8799,0;;-1.2577,1.2606,0;3.9583,.8973,0;5.125,2.1935,0;-3.1699,1.8811,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;.4992,2.5426,0;-4.864,1.5203,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;5.3356,3.1711,0;6.2875,3.4775,0;2.7976,-.3883,0;4.5943,3.8423,0;-4.1211,2.1897,0;6.0245,.1957,0;-1.8938,.1001,0;-1.0912,2.5734,0;4.5962,-.2606,0;6.3425,1.6663,0;-3.3252,.5634,0;-2.522,3.0388,0;3.7984,2.2144,0;-.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;2.3692,1.7486,0;

Duplicates CHEMBL5188314_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188314_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188314_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188314_p0_t0.sdf

Formula	C₁₈H₁₆N₄O₄
MW	352.35
InChIKey	AUMIKOQFGMBSLI-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	3.7438
PSA	105.81
MR	96.8727
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.4464
PM7_Total_Energy_ev	-4348.28626
PM7_Electronic_Energy_ev	-31097.12148
PM7_Dipole_Debye	5.17651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-1.609
PM7_COSMO_Area_square_ang	369.72
PM7_COSMO_Volue_cubic_ang	400.53
PM7_Electron_Affinity_ev	1.609
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	7.097
PM7_Global_Hardness_ev	3.5485
PM7_Global_Softness_ev	0.2818092151613358
PM7_Chemical_Potential_ev	-5.1575
PM7_Electronigativity_ev	5.1575
PM7_Back_Donation_Energy_ev	-0.887125
PM7_Electrophilicity_ev	3.748035261378047
OPENEYE_Name	~{N}-[5-(4-methoxyphenyl)-1-methyl-imidazol-2-yl]-3-nitro-benzamide
SMILES	c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc2ncc(n2C)c3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)c1cnc(n1C)NC(=O)c1cccc(c1)[N](=O)O
InChI	1/C18H16N4O4/c1-21-16(12-6-8-15(26-2)9-7-12)11-19-18(21)20-17(23)13-4-3-5-14(10-13)22(24)25/h3-11H,1-2H3,(H,19,20,23)/f/h20H
InChI_3D	1S/C18H17N4O4/c1-21-16(12-6-8-15(26-2)9-7-12)11-19-18(21)20-17(23)13-4-3-5-14(10-13)22(24)25/h3-11H,1-2H3,(H,24,25)(H,19,20,23)
AuxInfo	1/1/N:17,18,1,4,5,2,3,6,7,8,9,10,11,12,13,14,16,15,19,21,20,22,24,23,25,26/E:(6,7)(8,9)(24,25)/F:m/E:m/CRV:22.5/rA:42nCCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;s2d3;s4d8;d5s8;s6d7;d9s10;;s11;;;s9d15;s14s15s17;s15s16;s12;s22;d16;d22;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s21;/rC:5.6544,.5319,0;-1.9986,.589,0;-1.4631,2.2392,0;4.7015,.2282,0;5.8661,1.5145,0;-2.9548,.8992,0;-2.4193,2.5495,0;4.17,1.8799,0;;-1.2577,1.2606,0;3.9583,.8973,0;5.125,2.1935,0;-3.1699,1.8811,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;.4992,2.5426,0;-4.864,1.5203,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;5.3356,3.1711,0;6.2875,3.4775,0;2.7976,-.3883,0;4.5943,3.8423,0;-4.1211,2.1897,0;6.0245,.1957,0;-1.8938,.1001,0;-1.0912,2.5734,0;4.5962,-.2606,0;6.3425,1.6663,0;-3.3252,.5634,0;-2.522,3.0388,0;3.7984,2.2144,0;-.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;2.3692,1.7486,0;
Duplicates	CHEMBL5188314_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188314_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188314_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188314_p0_t0.sdf