CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188314_p0_t1 (2530285)

Formula C₁₈H₁₇N₄O₄

MW 353.36

InChIKey AUMIKOQFGMBSLI-IOEQCBQKNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 4.0666

PSA 104.87

MR 99.4159

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 150.69405

PM7_Total_Energy_ev -4355.78715

PM7_Electronic_Energy_ev -31515.0491

PM7_Dipole_Debye 4.57062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.927

PM7_LUMO_Energy_ev -4.504

PM7_COSMO_Area_square_ang 368.14

PM7_COSMO_Volue_cubic_ang 401

PM7_Electron_Affinity_ev 4.504

PM7_Ionization_Energy_ev 11.927

PM7_Energy_Gap_ev 7.423

PM7_Global_Hardness_ev 3.7115

PM7_Global_Softness_ev 0.269432843863667

PM7_Chemical_Potential_ev -8.2155

PM7_Electronigativity_ev 8.2155

PM7_Back_Donation_Energy_ev -0.927875

PM7_Electrophilicity_ev 9.092609490771926

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

SMILES c1cc(cc(c1)N(=O)=O)C(=O)Nc2n(c(c[nH+]2)c3ccc(cc3)OC)C

Canonical_SMILES COc1ccc(cc1)c1c[nH]c(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)/p+1/fC18H17N4O4/h19-20H/q+1

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/h3-11,19H,1-2H3,(H,20,23)

AuxInfo 1/1/N:17,18,1,4,5,2,3,6,7,8,9,10,11,12,13,14,16,15,20,21,19,22,23,24,25,26/E:(6,7)(8,9)(24,25)/F:m/E:m/CRV:22.5/rA:43nCCCCCCCCCCCCCCCCCCNN+NNOOOOHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;s2d3;s4d8;d5s8;s6d7;d9s10;;s11;;;s14s15s17;s9d15;s15s16;s12;d16;d22;d22;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s20;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;.5007,1.5426,0;1.0014,0,0;2.2646,1.2597,0;5.3356,3.1711,0;2.7976,-.3883,0;6.2875,3.4775,0;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;1.2948,-.4048,0;2.3692,1.7486,0;

Duplicates CHEMBL5188314_p0_t1;CHEMBL5188314_p7_t0;CHEMBL5188314_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188314_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188314_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188314_p0_t1.sdf

Formula	C₁₈H₁₇N₄O₄
MW	353.36
InChIKey	AUMIKOQFGMBSLI-IOEQCBQKNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	4.0666
PSA	104.87
MR	99.4159
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	150.69405
PM7_Total_Energy_ev	-4355.78715
PM7_Electronic_Energy_ev	-31515.0491
PM7_Dipole_Debye	4.57062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.927
PM7_LUMO_Energy_ev	-4.504
PM7_COSMO_Area_square_ang	368.14
PM7_COSMO_Volue_cubic_ang	401
PM7_Electron_Affinity_ev	4.504
PM7_Ionization_Energy_ev	11.927
PM7_Energy_Gap_ev	7.423
PM7_Global_Hardness_ev	3.7115
PM7_Global_Softness_ev	0.269432843863667
PM7_Chemical_Potential_ev	-8.2155
PM7_Electronigativity_ev	8.2155
PM7_Back_Donation_Energy_ev	-0.927875
PM7_Electrophilicity_ev	9.092609490771926
OPENEYE_Name	~{N}-[5-(4-methoxyphenyl)-1-methyl-imidazol-3-ium-2-yl]-3-nitro-benzamide
SMILES	c1cc(cc(c1)N(=O)=O)C(=O)Nc2n(c(c[nH+]2)c3ccc(cc3)OC)C
Canonical_SMILES	COc1ccc(cc1)c1c[nH]c(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)/p+1/fC18H17N4O4/h19-20H/q+1
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/h3-11,19H,1-2H3,(H,20,23)
AuxInfo	1/1/N:17,18,1,4,5,2,3,6,7,8,9,10,11,12,13,14,16,15,20,21,19,22,23,24,25,26/E:(6,7)(8,9)(24,25)/F:m/E:m/CRV:22.5/rA:43nCCCCCCCCCCCCCCCCCCNN+NNOOOOHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;s2d3;s4d8;d5s8;s6d7;d9s10;;s11;;;s14s15s17;s9d15;s15s16;s12;d16;d22;d22;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s20;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;.5007,1.5426,0;1.0014,0,0;2.2646,1.2597,0;5.3356,3.1711,0;2.7976,-.3883,0;6.2875,3.4775,0;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;1.2948,-.4048,0;2.3692,1.7486,0;
Duplicates	CHEMBL5188314_p0_t1;CHEMBL5188314_p7_t0;CHEMBL5188314_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188314_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188314_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188314_p0_t1.sdf