CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185475 (2527264)

Formula C₁₈H₁₃FN₂O₂

MW 308.31

InChIKey OTDOQRYPYDPPNO-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 3.4012

PSA 61.96

MR 88.8434

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.568

PM7_Total_Energy_ev -3814.39429

PM7_Electronic_Energy_ev -26011.48317

PM7_Dipole_Debye 4.48652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.912

PM7_LUMO_Energy_ev -1.39

PM7_COSMO_Area_square_ang 308.87

PM7_COSMO_Volue_cubic_ang 343.46

PM7_Electron_Affinity_ev 1.39

PM7_Ionization_Energy_ev 8.912

PM7_Energy_Gap_ev 7.522

PM7_Global_Hardness_ev 3.761

PM7_Global_Softness_ev 0.2658867322520606

PM7_Chemical_Potential_ev -5.151

PM7_Electronigativity_ev 5.151

PM7_Back_Donation_Energy_ev -0.94025

PM7_Electrophilicity_ev 3.527359877692103

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)benzaldehyde

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

Canonical_SMILES O=Cc1ccc(cc1)c1[nH]c2c3c1CCNC(=O)c3cc(c2)F

InChI 1/C18H13FN2O2/c19-12-7-14-16-13(5-6-20-18(14)23)17(21-15(16)8-12)11-3-1-10(9-22)2-4-11/h1-4,7-9,21H,5-6H2,(H,20,23)/f/h20H

InChI_3D 1S/C18H13FN2O2/c19-12-7-14-16-13(5-6-20-18(14)23)17(21-15(16)8-12)11-3-1-10(9-22)2-4-11/h1-4,7-9,21H,5-6H2,(H,20,23)

AuxInfo 1/1/N:3,4,1,2,17,18,5,6,16,10,8,13,11,9,12,7,14,15,23,20,19,22,21/E:(1,2)(3,4)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s7;s6d7;s5d6;s8d11;s9;s10;s11;s17;s12s14;s15s18;d15;d16;s13;s1;s2;s3;s4;s5;s6;s16;s17;s17;s18;s18;s19;s20;/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;-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;-.433,3.2604,0;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;

Duplicates CHEMBL5185475

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185475.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185475.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185475.sdf

Formula	C₁₈H₁₃FN₂O₂
MW	308.31
InChIKey	OTDOQRYPYDPPNO-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	3.4012
PSA	61.96
MR	88.8434
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.568
PM7_Total_Energy_ev	-3814.39429
PM7_Electronic_Energy_ev	-26011.48317
PM7_Dipole_Debye	4.48652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.912
PM7_LUMO_Energy_ev	-1.39
PM7_COSMO_Area_square_ang	308.87
PM7_COSMO_Volue_cubic_ang	343.46
PM7_Electron_Affinity_ev	1.39
PM7_Ionization_Energy_ev	8.912
PM7_Energy_Gap_ev	7.522
PM7_Global_Hardness_ev	3.761
PM7_Global_Softness_ev	0.2658867322520606
PM7_Chemical_Potential_ev	-5.151
PM7_Electronigativity_ev	5.151
PM7_Back_Donation_Energy_ev	-0.94025
PM7_Electrophilicity_ev	3.527359877692103
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)benzaldehyde
SMILES	c1cc(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)C=O
Canonical_SMILES	O=Cc1ccc(cc1)c1[nH]c2c3c1CCNC(=O)c3cc(c2)F
InChI	1/C18H13FN2O2/c19-12-7-14-16-13(5-6-20-18(14)23)17(21-15(16)8-12)11-3-1-10(9-22)2-4-11/h1-4,7-9,21H,5-6H2,(H,20,23)/f/h20H
InChI_3D	1S/C18H13FN2O2/c19-12-7-14-16-13(5-6-20-18(14)23)17(21-15(16)8-12)11-3-1-10(9-22)2-4-11/h1-4,7-9,21H,5-6H2,(H,20,23)
AuxInfo	1/1/N:3,4,1,2,17,18,5,6,16,10,8,13,11,9,12,7,14,15,23,20,19,22,21/E:(1,2)(3,4)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s7;s6d7;s5d6;s8d11;s9;s10;s11;s17;s12s14;s15s18;d15;d16;s13;s1;s2;s3;s4;s5;s6;s16;s17;s17;s18;s18;s19;s20;/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;-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;-.433,3.2604,0;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;
Duplicates	CHEMBL5185475
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185475.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185475.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185475.sdf