CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195122_p0_t0 (2537795)

Formula C₁₇H₁₅N₃O₃

MW 309.32

InChIKey UUXDJIVNVOOKFQ-CMLSCEPHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 2.177

PSA 82.95

MR 95.3024

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.44742

PM7_Total_Energy_ev -3732.8971

PM7_Electronic_Energy_ev -26263.75102

PM7_Dipole_Debye 2.32124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.422

PM7_LUMO_Energy_ev -1.148

PM7_COSMO_Area_square_ang 327

PM7_COSMO_Volue_cubic_ang 357.43

PM7_Electron_Affinity_ev 1.148

PM7_Ionization_Energy_ev 8.422

PM7_Energy_Gap_ev 7.274

PM7_Global_Hardness_ev 3.637

PM7_Global_Softness_ev 0.27495188342040144

PM7_Chemical_Potential_ev -4.785

PM7_Electronigativity_ev 4.785

PM7_Back_Donation_Energy_ev -0.90925

PM7_Electrophilicity_ev 3.14768009348364

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

SMILES c1ccc(cc1)NC2=NC(=Cc3ccc(c(c3)OC)O)C(=O)N2

Canonical_SMILES COc1cc(ccc1O)/C=C/1N=C(NC1=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)/f/h18,20H

InChI_3D 1S/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)/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:38nCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL5195122_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195122_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195122_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195122_p0_t0.sdf

Formula	C₁₇H₁₅N₃O₃
MW	309.32
InChIKey	UUXDJIVNVOOKFQ-CMLSCEPHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	2.177
PSA	82.95
MR	95.3024
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.44742
PM7_Total_Energy_ev	-3732.8971
PM7_Electronic_Energy_ev	-26263.75102
PM7_Dipole_Debye	2.32124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.422
PM7_LUMO_Energy_ev	-1.148
PM7_COSMO_Area_square_ang	327
PM7_COSMO_Volue_cubic_ang	357.43
PM7_Electron_Affinity_ev	1.148
PM7_Ionization_Energy_ev	8.422
PM7_Energy_Gap_ev	7.274
PM7_Global_Hardness_ev	3.637
PM7_Global_Softness_ev	0.27495188342040144
PM7_Chemical_Potential_ev	-4.785
PM7_Electronigativity_ev	4.785
PM7_Back_Donation_Energy_ev	-0.90925
PM7_Electrophilicity_ev	3.14768009348364
OPENEYE_Name	(4~{Z})-2-anilino-4-[(4-hydroxy-3-methoxy-phenyl)methylene]-1~{H}-imidazol-5-one
SMILES	c1ccc(cc1)NC2=NC(=Cc3ccc(c(c3)OC)O)C(=O)N2
Canonical_SMILES	COc1cc(ccc1O)/C=C/1N=C(NC1=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)/f/h18,20H
InChI_3D	1S/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)/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:38nCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL5195122_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195122_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195122_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195122_p0_t0.sdf