CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196066_p7_t0 (2538828)

Formula C₁₇H₁₃FN₃O₃

MW 326.31

InChIKey KRXQWLCJHMDEDM-YYRKJJHWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 2.2162

PSA 79.14

MR 86.6121

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.79224

PM7_Total_Energy_ev -4164.9306

PM7_Electronic_Energy_ev -29093.15604

PM7_Dipole_Debye 8.33891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.729

PM7_LUMO_Energy_ev -5.285

PM7_COSMO_Area_square_ang 318.53

PM7_COSMO_Volue_cubic_ang 361.66

PM7_Electron_Affinity_ev 5.285

PM7_Ionization_Energy_ev 11.729

PM7_Energy_Gap_ev 6.444

PM7_Global_Hardness_ev 3.222

PM7_Global_Softness_ev 0.31036623215394166

PM7_Chemical_Potential_ev -8.507

PM7_Electronigativity_ev 8.507

PM7_Back_Donation_Energy_ev -0.8055

PM7_Electrophilicity_ev 11.23045453134699

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

SMILES c1cc(cc(c1)F)NC2=[NH+]C(=Cc3ccc4c(c3)OCO4)C(=O)N2

Canonical_SMILES Fc1cccc(c1)Nc1[nH]/c(=Cc2ccc3c(c2)OCO3)/c(=O)[nH]1

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)/p+1/fC17H13FN3O3/h19-21H/q+1

InChI_3D 1S/C17H13FN3O3/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/h1-8,19-20H,9H2,(H,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:37nCCCCCCCCCCCCCCCCCN+NNOOOFHHHHHHHHHHHHH/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;s18;/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;1.2948,-.4048,0;

Duplicates CHEMBL5196066_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196066_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196066_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196066_p7_t0.sdf

Formula	C₁₇H₁₃FN₃O₃
MW	326.31
InChIKey	KRXQWLCJHMDEDM-YYRKJJHWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	2.2162
PSA	79.14
MR	86.6121
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.79224
PM7_Total_Energy_ev	-4164.9306
PM7_Electronic_Energy_ev	-29093.15604
PM7_Dipole_Debye	8.33891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.729
PM7_LUMO_Energy_ev	-5.285
PM7_COSMO_Area_square_ang	318.53
PM7_COSMO_Volue_cubic_ang	361.66
PM7_Electron_Affinity_ev	5.285
PM7_Ionization_Energy_ev	11.729
PM7_Energy_Gap_ev	6.444
PM7_Global_Hardness_ev	3.222
PM7_Global_Softness_ev	0.31036623215394166
PM7_Chemical_Potential_ev	-8.507
PM7_Electronigativity_ev	8.507
PM7_Back_Donation_Energy_ev	-0.8055
PM7_Electrophilicity_ev	11.23045453134699
OPENEYE_Name	(4~{Z})-4-(1,3-benzodioxol-5-ylmethylene)-2-(3-fluoroanilino)-1~{H}-imidazol-3-ium-5-one
SMILES	c1cc(cc(c1)F)NC2=[NH+]C(=Cc3ccc4c(c3)OCO4)C(=O)N2
Canonical_SMILES	Fc1cccc(c1)Nc1[nH]/c(=Cc2ccc3c(c2)OCO3)/c(=O)[nH]1
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)/p+1/fC17H13FN3O3/h19-21H/q+1
InChI_3D	1S/C17H13FN3O3/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/h1-8,19-20H,9H2,(H,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:37nCCCCCCCCCCCCCCCCCN+NNOOOFHHHHHHHHHHHHH/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;s18;/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;1.2948,-.4048,0;
Duplicates	CHEMBL5196066_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196066_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196066_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196066_p7_t0.sdf