CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195122_p7_t0 (2537797)

Formula C₁₇H₁₆N₃O₃

MW 310.33

InChIKey UUXDJIVNVOOKFQ-VJDHSOQFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 2.0626

PSA 90.14

MR 89.1061

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.81061

PM7_Total_Energy_ev -3740.51364

PM7_Electronic_Energy_ev -27148.001

PM7_Dipole_Debye 6.01293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.651

PM7_LUMO_Energy_ev -5.092

PM7_COSMO_Area_square_ang 324.3

PM7_COSMO_Volue_cubic_ang 364.27

PM7_Electron_Affinity_ev 5.092

PM7_Ionization_Energy_ev 11.651

PM7_Energy_Gap_ev 6.559

PM7_Global_Hardness_ev 3.2795

PM7_Global_Softness_ev 0.3049245311785333

PM7_Chemical_Potential_ev -8.3715

PM7_Electronigativity_ev 8.3715

PM7_Back_Donation_Energy_ev -0.819875

PM7_Electrophilicity_ev 10.684862364689739

OPENEYE_Name (4~{Z})-2-anilino-4-[(4-hydroxy-3-methoxy-phenyl)methylene]-1~{H}-imidazol-3-ium-5-one

SMILES c1ccc(cc1)NC2=[NH+]C(=Cc3ccc(c(c3)OC)O)C(=O)N2

Canonical_SMILES COc1cc(ccc1O)/C=c/1[nH]c([nH]c1=O)Nc1ccccc1

InChI 1/C17H15N3O3/c1-23-15-10-11(7-8-14(15)21)9-13-16(22)20-17(19-13)18-12-5-3-2-4-6-12/h2-10,21H,1H3,(H2,18,19,20,22)/p+1/fC17H16N3O3/h18-20H/q+1

InChI_3D 1S/C17H16N3O3/c1-23-15-10-11(7-8-14(15)21)9-13-16(22)20-17(19-13)18-12-5-3-2-4-6-12/h2-10,18-19,21H,1H3,(H,20,22)/b13-9-

AuxInfo 1/1/N:17,1,2,3,5,6,4,7,16,8,9,10,13,11,12,14,15,20,18,19,22,21,23/E:(3,4)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;s13;;s9w13;;s13d15;s14s15;s10s15;d14;s11;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s17;s19;s20;s22;s18;/rC:4.4991,-.7577,0;3.5485,-1.0682,0;4.7111,.2196,0;-.771,-2.5314,0;2.8023,-.3946,0;3.965,.8932,0;-.3695,-3.4473,0;.8161,-1.8302,0;-.1833,-1.7223,0;3.0068,.5895,0;.6299,-3.5552,0;1.2278,-2.7471,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;2.6262,-3.7691,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.2577,1.2606,0;1.0314,-4.471,0;2.222,-2.8544,0;4.8702,-1.0927,0;3.4446,-1.5573,0;5.1871,.3728,0;-1.2682,-2.4778,0;2.3271,-.5499,0;4.071,1.3819,0;-.6651,-3.8506,0;1.1099,-1.4256,0;-1.086,-.7553,0;3.0835,-3.567,0;2.1688,-3.9712,0;2.8283,-4.2264,0;.4999,2.0426,0;2.3692,1.7486,0;.7352,-4.8738,0;1.2948,-.4048,0;

Duplicates CHEMBL5195122_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195122_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195122_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195122_p7_t0.sdf

Formula	C₁₇H₁₆N₃O₃
MW	310.33
InChIKey	UUXDJIVNVOOKFQ-VJDHSOQFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	2.0626
PSA	90.14
MR	89.1061
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.81061
PM7_Total_Energy_ev	-3740.51364
PM7_Electronic_Energy_ev	-27148.001
PM7_Dipole_Debye	6.01293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.651
PM7_LUMO_Energy_ev	-5.092
PM7_COSMO_Area_square_ang	324.3
PM7_COSMO_Volue_cubic_ang	364.27
PM7_Electron_Affinity_ev	5.092
PM7_Ionization_Energy_ev	11.651
PM7_Energy_Gap_ev	6.559
PM7_Global_Hardness_ev	3.2795
PM7_Global_Softness_ev	0.3049245311785333
PM7_Chemical_Potential_ev	-8.3715
PM7_Electronigativity_ev	8.3715
PM7_Back_Donation_Energy_ev	-0.819875
PM7_Electrophilicity_ev	10.684862364689739
OPENEYE_Name	(4~{Z})-2-anilino-4-[(4-hydroxy-3-methoxy-phenyl)methylene]-1~{H}-imidazol-3-ium-5-one
SMILES	c1ccc(cc1)NC2=[NH+]C(=Cc3ccc(c(c3)OC)O)C(=O)N2
Canonical_SMILES	COc1cc(ccc1O)/C=c/1[nH]c([nH]c1=O)Nc1ccccc1
InChI	1/C17H15N3O3/c1-23-15-10-11(7-8-14(15)21)9-13-16(22)20-17(19-13)18-12-5-3-2-4-6-12/h2-10,21H,1H3,(H2,18,19,20,22)/p+1/fC17H16N3O3/h18-20H/q+1
InChI_3D	1S/C17H16N3O3/c1-23-15-10-11(7-8-14(15)21)9-13-16(22)20-17(19-13)18-12-5-3-2-4-6-12/h2-10,18-19,21H,1H3,(H,20,22)/b13-9-
AuxInfo	1/1/N:17,1,2,3,5,6,4,7,16,8,9,10,13,11,12,14,15,20,18,19,22,21,23/E:(3,4)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;s13;;s9w13;;s13d15;s14s15;s10s15;d14;s11;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s17;s19;s20;s22;s18;/rC:4.4991,-.7577,0;3.5485,-1.0682,0;4.7111,.2196,0;-.771,-2.5314,0;2.8023,-.3946,0;3.965,.8932,0;-.3695,-3.4473,0;.8161,-1.8302,0;-.1833,-1.7223,0;3.0068,.5895,0;.6299,-3.5552,0;1.2278,-2.7471,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;2.6262,-3.7691,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.2577,1.2606,0;1.0314,-4.471,0;2.222,-2.8544,0;4.8702,-1.0927,0;3.4446,-1.5573,0;5.1871,.3728,0;-1.2682,-2.4778,0;2.3271,-.5499,0;4.071,1.3819,0;-.6651,-3.8506,0;1.1099,-1.4256,0;-1.086,-.7553,0;3.0835,-3.567,0;2.1688,-3.9712,0;2.8283,-4.2264,0;.4999,2.0426,0;2.3692,1.7486,0;.7352,-4.8738,0;1.2948,-.4048,0;
Duplicates	CHEMBL5195122_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195122_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195122_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195122_p7_t0.sdf