CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191942_p7_t0 (2534294)

Formula C₁₆H₁₄N₃O₃

MW 296.31

InChIKey GXOIDNQUVCIRHX-ZJGHFBSWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 1.7596

PSA 101.14

MR 84.6371

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.13399

PM7_Total_Energy_ev -3590.9789

PM7_Electronic_Energy_ev -25012.53093

PM7_Dipole_Debye 5.96879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.973

PM7_LUMO_Energy_ev -5.19

PM7_COSMO_Area_square_ang 307.33

PM7_COSMO_Volue_cubic_ang 342.49

PM7_Electron_Affinity_ev 5.19

PM7_Ionization_Energy_ev 11.973

PM7_Energy_Gap_ev 6.783

PM7_Global_Hardness_ev 3.3915

PM7_Global_Softness_ev 0.2948547840188707

PM7_Chemical_Potential_ev -8.5815

PM7_Electronigativity_ev 8.5815

PM7_Back_Donation_Energy_ev -0.847875

PM7_Electrophilicity_ev 10.856868973905351

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

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

Canonical_SMILES Oc1ccc(cc1O)/C=c/1[nH]c([nH]c1=O)Nc1ccccc1

InChI 1/C16H13N3O3/c20-13-7-6-10(9-14(13)21)8-12-15(22)19-16(18-12)17-11-4-2-1-3-5-11/h1-9,20-21H,(H2,17,18,19,22)/p+1/fC16H14N3O3/h17-19H/q+1

InChI_3D 1S/C16H14N3O3/c20-13-7-6-10(9-14(13)21)8-12-15(22)19-16(18-12)17-11-4-2-1-3-5-11/h1-9,17-18,20-21H,(H,19,22)/b12-8-

AuxInfo 1/1/N:1,2,3,5,6,4,7,16,8,9,10,13,11,12,14,15,19,17,18,21,22,20/E:(2,3)(4,5)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;s13;;s9w13;s13d15;s14s15;s10s15;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s19;s21;s22;s17;/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;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;.4999,2.0426,0;2.3692,1.7486,0;.7352,-4.8738,0;2.4241,-3.3118,0;1.2948,-.4048,0;

Duplicates CHEMBL5191942_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191942_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191942_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191942_p7_t0.sdf

Formula	C₁₆H₁₄N₃O₃
MW	296.31
InChIKey	GXOIDNQUVCIRHX-ZJGHFBSWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	1.7596
PSA	101.14
MR	84.6371
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.13399
PM7_Total_Energy_ev	-3590.9789
PM7_Electronic_Energy_ev	-25012.53093
PM7_Dipole_Debye	5.96879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.973
PM7_LUMO_Energy_ev	-5.19
PM7_COSMO_Area_square_ang	307.33
PM7_COSMO_Volue_cubic_ang	342.49
PM7_Electron_Affinity_ev	5.19
PM7_Ionization_Energy_ev	11.973
PM7_Energy_Gap_ev	6.783
PM7_Global_Hardness_ev	3.3915
PM7_Global_Softness_ev	0.2948547840188707
PM7_Chemical_Potential_ev	-8.5815
PM7_Electronigativity_ev	8.5815
PM7_Back_Donation_Energy_ev	-0.847875
PM7_Electrophilicity_ev	10.856868973905351
OPENEYE_Name	(4~{Z})-2-anilino-4-[(3,4-dihydroxyphenyl)methylene]-1~{H}-imidazol-3-ium-5-one
SMILES	c1ccc(cc1)NC2=[NH+]C(=Cc3ccc(c(c3)O)O)C(=O)N2
Canonical_SMILES	Oc1ccc(cc1O)/C=c/1[nH]c([nH]c1=O)Nc1ccccc1
InChI	1/C16H13N3O3/c20-13-7-6-10(9-14(13)21)8-12-15(22)19-16(18-12)17-11-4-2-1-3-5-11/h1-9,20-21H,(H2,17,18,19,22)/p+1/fC16H14N3O3/h17-19H/q+1
InChI_3D	1S/C16H14N3O3/c20-13-7-6-10(9-14(13)21)8-12-15(22)19-16(18-12)17-11-4-2-1-3-5-11/h1-9,17-18,20-21H,(H,19,22)/b12-8-
AuxInfo	1/1/N:1,2,3,5,6,4,7,16,8,9,10,13,11,12,14,15,19,17,18,21,22,20/E:(2,3)(4,5)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;s13;;s9w13;s13d15;s14s15;s10s15;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s19;s21;s22;s17;/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;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;.4999,2.0426,0;2.3692,1.7486,0;.7352,-4.8738,0;2.4241,-3.3118,0;1.2948,-.4048,0;
Duplicates	CHEMBL5191942_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191942_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191942_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191942_p7_t0.sdf