CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191242 (2533541)

Formula C₁₉H₁₀F₂N₂O₃

MW 352.3

InChIKey UMKDSWXVTQLOQC-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.9447

PSA 72.2

MR 91.9152

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.76723

PM7_Total_Energy_ev -4656.81732

PM7_Electronic_Energy_ev -30894.12373

PM7_Dipole_Debye 2.32539

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.432

PM7_LUMO_Energy_ev -1.645

PM7_COSMO_Area_square_ang 333.62

PM7_COSMO_Volue_cubic_ang 365.54

PM7_Electron_Affinity_ev 1.645

PM7_Ionization_Energy_ev 9.432

PM7_Energy_Gap_ev 7.787

PM7_Global_Hardness_ev 3.8935

PM7_Global_Softness_ev 0.2568383202773854

PM7_Chemical_Potential_ev -5.5385

PM7_Electronigativity_ev 5.5385

PM7_Back_Donation_Energy_ev -0.973375

PM7_Electrophilicity_ev 3.9392554578143057

OPENEYE_Name 3-fluoro-~{N}-(5-fluoro-9-oxo-xanthen-3-yl)pyridine-4-carboxamide

SMILES c1cc2c(c(c1)F)oc3cc(ccc3c2=O)NC(=O)c4ccncc4F

Canonical_SMILES O=C(c1ccncc1F)Nc1ccc2c(c1)oc1c(c2=O)cccc1F

InChI 1/C19H10F2N2O3/c20-14-3-1-2-13-17(24)12-5-4-10(8-16(12)26-18(13)14)23-19(25)11-6-7-22-9-15(11)21/h1-9H,(H,23,25)/f/h23H

InChI_3D 1S/C19H10F2N2O3/c20-14-3-1-2-13-17(24)12-5-4-10(8-16(12)26-18(13)14)23-19(25)11-6-7-22-9-15(11)21/h1-9H,(H,23,25)

AuxInfo 1/1/N:1,2,5,4,3,6,8,7,9,13,12,11,10,16,17,14,18,15,19,25,26,20,21,22,23,24/F:m/rA:36nCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHH/rB:d1;;d3;s1;;;d6;;s2;s3;s6;s4d7;s7d11;d10;d5s15;s9d12;s10s11;s12;s8d9;s13s19;d18;d19;s14s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;/rC:2.6085,-7.5179,0;1.7342,-7.0211,0;-.007,-4.0154,0;-.0063,-3.0053,0;3.479,-7.0141,0;-.8675,.4975,0;1.7377,-3.0049,0;-.8675,1.5027,0;.8675,1.5027,0;1.7391,-6.0155,0;.8667,-4.5126,0;;.866,-2.5,0;1.7391,-4.0074,0;2.6088,-5.5106,0;3.4749,-6.0137,0;.8675,.4975,0;.867,-5.5203,0;0,-1,0;0,2.0104,0;.866,-1.5,0;.0029,-6.0235,0;-.866,-1.5,0;2.6065,-4.5106,0;4.3406,-5.5131,0;1.7328,-.0038,0;2.6105,-8.0179,0;1.3014,-7.2715,0;-.4393,-4.2666,0;-.4394,-2.7555,0;3.9126,-7.263,0;-1.3001,.2469,0;2.1707,-2.7549,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;

Duplicates CHEMBL5191242

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191242.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191242.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191242.sdf

Formula	C₁₉H₁₀F₂N₂O₃
MW	352.3
InChIKey	UMKDSWXVTQLOQC-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.9447
PSA	72.2
MR	91.9152
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.76723
PM7_Total_Energy_ev	-4656.81732
PM7_Electronic_Energy_ev	-30894.12373
PM7_Dipole_Debye	2.32539
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.432
PM7_LUMO_Energy_ev	-1.645
PM7_COSMO_Area_square_ang	333.62
PM7_COSMO_Volue_cubic_ang	365.54
PM7_Electron_Affinity_ev	1.645
PM7_Ionization_Energy_ev	9.432
PM7_Energy_Gap_ev	7.787
PM7_Global_Hardness_ev	3.8935
PM7_Global_Softness_ev	0.2568383202773854
PM7_Chemical_Potential_ev	-5.5385
PM7_Electronigativity_ev	5.5385
PM7_Back_Donation_Energy_ev	-0.973375
PM7_Electrophilicity_ev	3.9392554578143057
OPENEYE_Name	3-fluoro-~{N}-(5-fluoro-9-oxo-xanthen-3-yl)pyridine-4-carboxamide
SMILES	c1cc2c(c(c1)F)oc3cc(ccc3c2=O)NC(=O)c4ccncc4F
Canonical_SMILES	O=C(c1ccncc1F)Nc1ccc2c(c1)oc1c(c2=O)cccc1F
InChI	1/C19H10F2N2O3/c20-14-3-1-2-13-17(24)12-5-4-10(8-16(12)26-18(13)14)23-19(25)11-6-7-22-9-15(11)21/h1-9H,(H,23,25)/f/h23H
InChI_3D	1S/C19H10F2N2O3/c20-14-3-1-2-13-17(24)12-5-4-10(8-16(12)26-18(13)14)23-19(25)11-6-7-22-9-15(11)21/h1-9H,(H,23,25)
AuxInfo	1/1/N:1,2,5,4,3,6,8,7,9,13,12,11,10,16,17,14,18,15,19,25,26,20,21,22,23,24/F:m/rA:36nCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHH/rB:d1;;d3;s1;;;d6;;s2;s3;s6;s4d7;s7d11;d10;d5s15;s9d12;s10s11;s12;s8d9;s13s19;d18;d19;s14s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;/rC:2.6085,-7.5179,0;1.7342,-7.0211,0;-.007,-4.0154,0;-.0063,-3.0053,0;3.479,-7.0141,0;-.8675,.4975,0;1.7377,-3.0049,0;-.8675,1.5027,0;.8675,1.5027,0;1.7391,-6.0155,0;.8667,-4.5126,0;;.866,-2.5,0;1.7391,-4.0074,0;2.6088,-5.5106,0;3.4749,-6.0137,0;.8675,.4975,0;.867,-5.5203,0;0,-1,0;0,2.0104,0;.866,-1.5,0;.0029,-6.0235,0;-.866,-1.5,0;2.6065,-4.5106,0;4.3406,-5.5131,0;1.7328,-.0038,0;2.6105,-8.0179,0;1.3014,-7.2715,0;-.4393,-4.2666,0;-.4394,-2.7555,0;3.9126,-7.263,0;-1.3001,.2469,0;2.1707,-2.7549,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;
Duplicates	CHEMBL5191242
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191242.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191242.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191242.sdf