CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196066_p0_t0 (2538826)

Formula C₁₇H₁₂FN₃O₃

MW 325.3

InChIKey KRXQWLCJHMDEDM-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 2.3306

PSA 71.95

MR 92.8084

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.59128

PM7_Total_Energy_ev -4157.52628

PM7_Electronic_Energy_ev -28153.94376

PM7_Dipole_Debye 4.09896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.579

PM7_LUMO_Energy_ev -1.322

PM7_COSMO_Area_square_ang 323.63

PM7_COSMO_Volue_cubic_ang 354.66

PM7_Electron_Affinity_ev 1.322

PM7_Ionization_Energy_ev 8.579

PM7_Energy_Gap_ev 7.257

PM7_Global_Hardness_ev 3.6285

PM7_Global_Softness_ev 0.27559597629874605

PM7_Chemical_Potential_ev -4.9505

PM7_Electronigativity_ev 4.9505

PM7_Back_Donation_Energy_ev -0.907125

PM7_Electrophilicity_ev 3.3770773391208486

OPENEYE_Name (4~{Z})-4-(1,3-benzodioxol-5-ylmethylene)-2-(3-fluoroanilino)-1~{H}-imidazol-5-one

SMILES c1cc(cc(c1)F)NC2=NC(=Cc3ccc4c(c3)OCO4)C(=O)N2

Canonical_SMILES Fc1cccc(c1)NC1=N/C(=Cc2ccc3c(c2)OCO3)/C(=O)N1

InChI 1/C17H12FN3O3/c18-11-2-1-3-12(8-11)19-17-20-13(16(22)21-17)6-10-4-5-14-15(7-10)24-9-23-14/h1-8H,9H2,(H2,19,20,21,22)/f/h19,21H

InChI_3D 1S/C17H12FN3O3/c18-11-2-1-3-12(8-11)19-17-20-13(16(22)21-17)6-10-4-5-14-15(7-10)24-9-23-14/h1-8H,9H2,(H2,19,20,21,22)/b13-6-

AuxInfo 1/1/N:1,5,3,2,4,16,6,7,17,8,12,9,13,10,11,14,15,24,20,18,19,21,22,23/F:m/rA:36nCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2d6;s3d7;s4;s6d10;d5s7;;s13;;s8w13;;s13d15;s14s15;s9s15;d14;s10s17;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s19;s20;/rC:4.704,.229,0;-.7745,-2.5361,0;3.9588,.8959,0;-.3707,-3.4571,0;4.4951,-.7542,0;.8116,-1.8296,0;2.798,-.3937,0;-.1833,-1.7223,0;3.0068,.5895,0;.6301,-3.5564,0;1.222,-2.7416,0;3.541,-1.0706,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;2.1799,-4.0598,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.2577,1.2606,0;1.2222,-4.3709,0;2.1798,-3.0526,0;3.3332,-2.0488,0;5.1792,.3843,0;-1.2716,-2.4824,0;4.0627,1.385,0;-.6646,-3.8617,0;4.8677,-1.0877,0;1.1052,-1.4249,0;2.322,-.5469,0;-1.086,-.7553,0;2.2839,-4.5489,0;2.6772,-4.0075,0;.4999,2.0426,0;2.3692,1.7486,0;

Duplicates CHEMBL5196066_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196066_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196066_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196066_p0_t0.sdf

Formula	C₁₇H₁₂FN₃O₃
MW	325.3
InChIKey	KRXQWLCJHMDEDM-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	2.3306
PSA	71.95
MR	92.8084
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.59128
PM7_Total_Energy_ev	-4157.52628
PM7_Electronic_Energy_ev	-28153.94376
PM7_Dipole_Debye	4.09896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.579
PM7_LUMO_Energy_ev	-1.322
PM7_COSMO_Area_square_ang	323.63
PM7_COSMO_Volue_cubic_ang	354.66
PM7_Electron_Affinity_ev	1.322
PM7_Ionization_Energy_ev	8.579
PM7_Energy_Gap_ev	7.257
PM7_Global_Hardness_ev	3.6285
PM7_Global_Softness_ev	0.27559597629874605
PM7_Chemical_Potential_ev	-4.9505
PM7_Electronigativity_ev	4.9505
PM7_Back_Donation_Energy_ev	-0.907125
PM7_Electrophilicity_ev	3.3770773391208486
OPENEYE_Name	(4~{Z})-4-(1,3-benzodioxol-5-ylmethylene)-2-(3-fluoroanilino)-1~{H}-imidazol-5-one
SMILES	c1cc(cc(c1)F)NC2=NC(=Cc3ccc4c(c3)OCO4)C(=O)N2
Canonical_SMILES	Fc1cccc(c1)NC1=N/C(=Cc2ccc3c(c2)OCO3)/C(=O)N1
InChI	1/C17H12FN3O3/c18-11-2-1-3-12(8-11)19-17-20-13(16(22)21-17)6-10-4-5-14-15(7-10)24-9-23-14/h1-8H,9H2,(H2,19,20,21,22)/f/h19,21H
InChI_3D	1S/C17H12FN3O3/c18-11-2-1-3-12(8-11)19-17-20-13(16(22)21-17)6-10-4-5-14-15(7-10)24-9-23-14/h1-8H,9H2,(H2,19,20,21,22)/b13-6-
AuxInfo	1/1/N:1,5,3,2,4,16,6,7,17,8,12,9,13,10,11,14,15,24,20,18,19,21,22,23/F:m/rA:36nCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2d6;s3d7;s4;s6d10;d5s7;;s13;;s8w13;;s13d15;s14s15;s9s15;d14;s10s17;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s19;s20;/rC:4.704,.229,0;-.7745,-2.5361,0;3.9588,.8959,0;-.3707,-3.4571,0;4.4951,-.7542,0;.8116,-1.8296,0;2.798,-.3937,0;-.1833,-1.7223,0;3.0068,.5895,0;.6301,-3.5564,0;1.222,-2.7416,0;3.541,-1.0706,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;2.1799,-4.0598,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.2577,1.2606,0;1.2222,-4.3709,0;2.1798,-3.0526,0;3.3332,-2.0488,0;5.1792,.3843,0;-1.2716,-2.4824,0;4.0627,1.385,0;-.6646,-3.8617,0;4.8677,-1.0877,0;1.1052,-1.4249,0;2.322,-.5469,0;-1.086,-.7553,0;2.2839,-4.5489,0;2.6772,-4.0075,0;.4999,2.0426,0;2.3692,1.7486,0;
Duplicates	CHEMBL5196066_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196066_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196066_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196066_p0_t0.sdf