CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188228 (2530186)

Formula C₁₈H₁₃FN₂O₃

MW 324.31

InChIKey KNTCUVWNFYUDDX-ARKZRILENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 3.2869

PSA 82.19

MR 90.4152

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.4467

PM7_Total_Energy_ev -4110.40513

PM7_Electronic_Energy_ev -28093.88321

PM7_Dipole_Debye 5.79374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -1.407

PM7_COSMO_Area_square_ang 317.19

PM7_COSMO_Volue_cubic_ang 354.31

PM7_Electron_Affinity_ev 1.407

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 7.538

PM7_Global_Hardness_ev 3.769

PM7_Global_Softness_ev 0.26532236667551073

PM7_Chemical_Potential_ev -5.176

PM7_Electronigativity_ev 5.176

PM7_Back_Donation_Energy_ev -0.94225

PM7_Electrophilicity_ev 3.554122578933404

OPENEYE_Name 4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-2-yl)benzoic acid

SMILES c1cc(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)C(=O)O

Canonical_SMILES Fc1cc2C(=O)NCCc3c2c(c1)[nH]c3c1ccc(cc1)C(=O)O

InChI 1/C18H13FN2O3/c19-11-7-13-15-12(5-6-20-17(13)22)16(21-14(15)8-11)9-1-3-10(4-2-9)18(23)24/h1-4,7-8,21H,5-6H2,(H,20,22)(H,23,24)/f/h20,23H

InChI_3D 1S/C18H13FN2O3/c19-11-7-13-15-12(5-6-20-17(13)22)16(21-14(15)8-11)9-1-3-10(4-2-9)18(23)24/h1-4,7-8,21H,5-6H2,(H,20,22)(H,23,24)

AuxInfo 1/1/N:1,2,3,4,17,18,5,6,8,10,13,11,9,12,7,14,15,16,24,20,19,21,22,23/E:(1,2)(3,4)(23,24)/F:1,2,3,4,17,18,5,6,8,10,13,11,9,12,7,14,15,16,24,20,19,21,23,22/E:(1,2)(3,4)/rA:37nCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s7;s6d7;s5d6;s8d11;s9;s10;s11;s17;s12s14;s15s18;d15;d16;s16;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s20;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.5,-4.2709,0;-1,-3.4049,0;.5,-2.5388,0;;1,-3.4049,0;0,2.0104,0;.809,-1.5878,0;-.5,-2.5388,0;-.5,-4.2709,0;0,-1,0;1.9888,-3.5539,0;0,3.0104,0;1.8209,-1.3132,0;2.6472,-1.8765,0;-.809,-1.5878,0;2.7219,-2.8737,0;2.2836,-4.5095,0;.866,3.5104,0;-.866,3.5104,0;-1,-5.1369,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.75,-4.7039,0;-1.5,-3.4049,0;1.5709,-.8802,0;2.1874,-.9731,0;2.8298,-1.4111,0;3.1416,-1.9511,0;-1.2845,-1.4333,0;3.1873,-3.0564,0;-.866,4.0104,0;

Duplicates CHEMBL5188228

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188228.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188228.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188228.sdf

Formula	C₁₈H₁₃FN₂O₃
MW	324.31
InChIKey	KNTCUVWNFYUDDX-ARKZRILENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	3.2869
PSA	82.19
MR	90.4152
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.4467
PM7_Total_Energy_ev	-4110.40513
PM7_Electronic_Energy_ev	-28093.88321
PM7_Dipole_Debye	5.79374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-1.407
PM7_COSMO_Area_square_ang	317.19
PM7_COSMO_Volue_cubic_ang	354.31
PM7_Electron_Affinity_ev	1.407
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	7.538
PM7_Global_Hardness_ev	3.769
PM7_Global_Softness_ev	0.26532236667551073
PM7_Chemical_Potential_ev	-5.176
PM7_Electronigativity_ev	5.176
PM7_Back_Donation_Energy_ev	-0.94225
PM7_Electrophilicity_ev	3.554122578933404
OPENEYE_Name	4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-2-yl)benzoic acid
SMILES	c1cc(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)C(=O)O
Canonical_SMILES	Fc1cc2C(=O)NCCc3c2c(c1)[nH]c3c1ccc(cc1)C(=O)O
InChI	1/C18H13FN2O3/c19-11-7-13-15-12(5-6-20-17(13)22)16(21-14(15)8-11)9-1-3-10(4-2-9)18(23)24/h1-4,7-8,21H,5-6H2,(H,20,22)(H,23,24)/f/h20,23H
InChI_3D	1S/C18H13FN2O3/c19-11-7-13-15-12(5-6-20-17(13)22)16(21-14(15)8-11)9-1-3-10(4-2-9)18(23)24/h1-4,7-8,21H,5-6H2,(H,20,22)(H,23,24)
AuxInfo	1/1/N:1,2,3,4,17,18,5,6,8,10,13,11,9,12,7,14,15,16,24,20,19,21,22,23/E:(1,2)(3,4)(23,24)/F:1,2,3,4,17,18,5,6,8,10,13,11,9,12,7,14,15,16,24,20,19,21,23,22/E:(1,2)(3,4)/rA:37nCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s7;s6d7;s5d6;s8d11;s9;s10;s11;s17;s12s14;s15s18;d15;d16;s16;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s20;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.5,-4.2709,0;-1,-3.4049,0;.5,-2.5388,0;;1,-3.4049,0;0,2.0104,0;.809,-1.5878,0;-.5,-2.5388,0;-.5,-4.2709,0;0,-1,0;1.9888,-3.5539,0;0,3.0104,0;1.8209,-1.3132,0;2.6472,-1.8765,0;-.809,-1.5878,0;2.7219,-2.8737,0;2.2836,-4.5095,0;.866,3.5104,0;-.866,3.5104,0;-1,-5.1369,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.75,-4.7039,0;-1.5,-3.4049,0;1.5709,-.8802,0;2.1874,-.9731,0;2.8298,-1.4111,0;3.1416,-1.9511,0;-1.2845,-1.4333,0;3.1873,-3.0564,0;-.866,4.0104,0;
Duplicates	CHEMBL5188228
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188228.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188228.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188228.sdf